2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline

C17H29BrN2 — CID 63533861

IUPAC2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline
SMILESCCCNC(C)c1ccc(N(CCC)C(C)C)c(Br)c1
InChIInChI=1S/C17H29BrN2/c1-6-10-19-14(5)15-8-9-17(16(18)12-15)20(11-7-2)13(3)4/h8-9,12-14,19H,6-7,10-11H2,1-5H3
InChIKeyZLVJXNCFICJCRQ-UHFFFAOYSA-N
MW341.34 g/mol
LogP5.13
Rot. Bonds8

About 2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline

2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline (PubChem CID 63533861) has the molecular formula C17H29BrN2 and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline
PubChem CID63533861
Molecular FormulaC17H29BrN2
Molecular Weight341.34 g/mol
Exact Mass340.15
IUPAC Name2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline
SMILESCCCNC(C)c1ccc(N(CCC)C(C)C)c(Br)c1
InChIInChI=1S/C17H29BrN2/c1-6-10-19-14(5)15-8-9-17(16(18)12-15)20(11-7-2)13(3)4/h8-9,12-14,19H,6-7,10-11H2,1-5H3
InChIKeyZLVJXNCFICJCRQ-UHFFFAOYSA-N
XLogP5.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.34
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline
CID 63533743
2-bromo-4-[1-(ethylamino)ethyl]-N,N-dipropylaniline
CID 63532672
2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline
CID 62912193
5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol
CID 107200490
1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol
CID 79388032
2-chloro-4-[1-(ethylamino)ethyl]-N-propan-2-yl-N-propylaniline
CID 63533725
2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline
CID 63533144
N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62912795
2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline
CID 55133038
N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine
CID 63532594
2-fluoro-N-methyl-N-propyl-4-[1-(propylamino)ethyl]aniline
CID 43284666
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline?
The IUPAC name of 2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline (CID 63533861) is 2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline.
What is the SMILES notation for 2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline?
The canonical SMILES for 2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline is CCCNC(C)c1ccc(N(CCC)C(C)C)c(Br)c1.
What is the InChIKey of 2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline?
The InChIKey is ZLVJXNCFICJCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2/c1-6-10-19-14(5)15-8-9-17(16(18)12-15)20(11-7-2)13(3)4/h8-9,12-14,19H,6-7,10-11H2,1-5H3.
What are the key properties of 2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline?
2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline has a molecular weight of 341.34 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline is sourced from PubChem (CID 63533861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).