N-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile

C58H66Br4N6 — CID 160952940

IUPACN-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile
SMILESC=CCN(CC=C)c1ccc(Br)cc1.CCCCN(Cc1ccccc1)c1ccc(Br)cc1.CCN(Cc1ccccc1)c1ccc(Br)cc1.N#CCCCN(CCCC#N)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN.C15H16BrN.C14H16BrN3.C12H14BrN/c1-2-3-13-19(14-15-7-5-4-6-8-15)17-11-9-16(18)10-12-17;1-2-17(12-13-6-4-3-5-7-13)15-10-8-14(16)9-11-15;15-13-5-7-14(8-6-13)18(11-3-1-9-16)12-4-2-10-17;1-3-9-14(10-4-2)12-7-5-11(13)6-8-12/h4-12H,2-3,13-14H2,1H3;3-11H,2,12H2,1H3;5-8H,1-4,11-12H2;3-8H,1-2,9-10H2
InChIKeySVZSBKSHOSYZCN-UHFFFAOYSA-N
MW1166.82 g/mol
LogP17.22
Rot. Bonds22

About N-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile

N-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile (PubChem CID 160952940) has the molecular formula C58H66Br4N6 and a molecular weight of 1166.82 g/mol. Its IUPAC name is N-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile.

Molecular Properties

Compound NameN-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile
PubChem CID160952940
Molecular FormulaC58H66Br4N6
Molecular Weight1166.82 g/mol
Exact Mass1162.21
IUPAC NameN-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile
SMILESC=CCN(CC=C)c1ccc(Br)cc1.CCCCN(Cc1ccccc1)c1ccc(Br)cc1.CCN(Cc1ccccc1)c1ccc(Br)cc1.N#CCCCN(CCCC#N)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN.C15H16BrN.C14H16BrN3.C12H14BrN/c1-2-3-13-19(14-15-7-5-4-6-8-15)17-11-9-16(18)10-12-17;1-2-17(12-13-6-4-3-5-7-13)15-10-8-14(16)9-11-15;15-13-5-7-14(8-6-13)18(11-3-1-9-16)12-4-2-10-17;1-3-9-14(10-4-2)12-7-5-11(13)6-8-12/h4-12H,2-3,13-14H2,1H3;3-11H,2,12H2,1H3;5-8H,1-4,11-12H2;3-8H,1-2,9-10H2
InChIKeySVZSBKSHOSYZCN-UHFFFAOYSA-N
XLogP17.22
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001166.82
LogP ≤ 517.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile with MolForge

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Related Compounds

4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile
CID 155634779
3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
CID 24690785
N-[(4-bromophenyl)methyl]-N-ethylaniline
CID 60683468
4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile
CID 87481893
N,N-dibutylaniline;propane;prop-1-ene
CID 142114632
N-benzyl-4-chloro-N-prop-2-enylaniline
CID 11973984
4-[ethyl(prop-2-enyl)amino]benzonitrile
CID 78958833
N-benzyl-4-(bromomethyl)-N-ethylaniline
CID 107079787
4-[amino(benzyl)amino]butanenitrile
CID 139772138
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 8000357
4-[4-[4-[bis(2-cyanoethyl)amino]-N-[4-[4-[bis(2-cyanoethyl)amino]-N-[4-[bis(2-cyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-cyanoethyl)anilino]butanenitrile
CID 134558745
N-[[4-(aminomethyl)phenyl]methyl]-N-butylaniline
CID 64584404

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile?
The IUPAC name of N-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile (CID 160952940) is N-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile.
What is the SMILES notation for N-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile?
The canonical SMILES for N-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile is C=CCN(CC=C)c1ccc(Br)cc1.CCCCN(Cc1ccccc1)c1ccc(Br)cc1.CCN(Cc1ccccc1)c1ccc(Br)cc1.N#CCCCN(CCCC#N)c1ccc(Br)cc1.
What is the InChIKey of N-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile?
The InChIKey is SVZSBKSHOSYZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN.C15H16BrN.C14H16BrN3.C12H14BrN/c1-2-3-13-19(14-15-7-5-4-6-8-15)17-11-9-16(18)10-12-17;1-2-17(12-13-6-4-3-5-7-13)15-10-8-14(16)9-11-15;15-13-5-7-14(8-6-13)18(11-3-1-9-16)12-4-2-10-17;1-3-9-14(10-4-2)12-7-5-11(13)6-8-12/h4-12H,2-3,13-14H2,1H3;3-11H,2,12H2,1H3;5-8H,1-4,11-12H2;3-8H,1-2,9-10H2.
What are the key properties of N-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile?
N-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile has a molecular weight of 1166.82 g/mol, XLogP of 17.22, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile is sourced from PubChem (CID 160952940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).