N-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine

C17H29BrN2 — CID 102769747

IUPACN-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine
SMILESCCCNCc1ccc(CN(C)C(C)C(C)C)c(Br)c1
InChIInChI=1S/C17H29BrN2/c1-6-9-19-11-15-7-8-16(17(18)10-15)12-20(5)14(4)13(2)3/h7-8,10,13-14,19H,6,9,11-12H2,1-5H3
InChIKeySIUHWPMQGOEARQ-UHFFFAOYSA-N
MW341.34 g/mol
LogP4.43
Rot. Bonds8

About N-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine

N-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine (PubChem CID 102769747) has the molecular formula C17H29BrN2 and a molecular weight of 341.34 g/mol. Its IUPAC name is N-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine
PubChem CID102769747
Molecular FormulaC17H29BrN2
Molecular Weight341.34 g/mol
Exact Mass340.15
IUPAC NameN-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine
SMILESCCCNCc1ccc(CN(C)C(C)C(C)C)c(Br)c1
InChIInChI=1S/C17H29BrN2/c1-6-9-19-11-15-7-8-16(17(18)10-15)12-20(5)14(4)13(2)3/h7-8,10,13-14,19H,6,9,11-12H2,1-5H3
InChIKeySIUHWPMQGOEARQ-UHFFFAOYSA-N
XLogP4.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,3-dimethyl-N-[[4-(propylaminomethyl)phenyl]methyl]butan-2-amine
CID 62434485
N-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine
CID 102769916
N-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline
CID 43570390
N,3-dimethyl-N-[[5-methyl-4-(propylaminomethyl)furan-2-yl]methyl]butan-2-amine
CID 55075046
N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
CID 102773778
N,2-dimethyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline
CID 55040116
N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102769543
N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methylpentan-2-amine
CID 102769820
N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2-methylpropan-1-amine
CID 102769521
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine
CID 102769494
N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 102772693
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine
CID 102772531

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine?
The IUPAC name of N-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine (CID 102769747) is N-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine.
What is the SMILES notation for N-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine?
The canonical SMILES for N-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine is CCCNCc1ccc(CN(C)C(C)C(C)C)c(Br)c1.
What is the InChIKey of N-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine?
The InChIKey is SIUHWPMQGOEARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2/c1-6-9-19-11-15-7-8-16(17(18)10-15)12-20(5)14(4)13(2)3/h7-8,10,13-14,19H,6,9,11-12H2,1-5H3.
What are the key properties of N-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine?
N-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine has a molecular weight of 341.34 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine is sourced from PubChem (CID 102769747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).