2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline

C18H31ClN2 — CID 63533144

IUPAC2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline
SMILESCCCNC(C)c1ccc(N(CC(C)C)C(C)C)c(Cl)c1
InChIInChI=1S/C18H31ClN2/c1-7-10-20-15(6)16-8-9-18(17(19)11-16)21(14(4)5)12-13(2)3/h8-9,11,13-15,20H,7,10,12H2,1-6H3
InChIKeyLOMPOHWXYNZURJ-UHFFFAOYSA-N
MW310.91 g/mol
LogP5.27
Rot. Bonds8

About 2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline

2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline (PubChem CID 63533144) has the molecular formula C18H31ClN2 and a molecular weight of 310.91 g/mol. Its IUPAC name is 2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline.

Molecular Properties

Compound Name2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline
PubChem CID63533144
Molecular FormulaC18H31ClN2
Molecular Weight310.91 g/mol
Exact Mass310.22
IUPAC Name2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline
SMILESCCCNC(C)c1ccc(N(CC(C)C)C(C)C)c(Cl)c1
InChIInChI=1S/C18H31ClN2/c1-7-10-20-15(6)16-8-9-18(17(19)11-16)21(14(4)5)12-13(2)3/h8-9,11,13-15,20H,7,10,12H2,1-6H3
InChIKeyLOMPOHWXYNZURJ-UHFFFAOYSA-N
XLogP5.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.91
LogP ≤ 55.27
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-chloro-4-[1-(ethylamino)ethyl]-N-propan-2-yl-N-propylaniline
CID 63533725
2-chloro-N-(cyclopropylmethyl)-N-methyl-4-[1-(propylamino)ethyl]aniline
CID 55132080
4-[1-(ethylamino)ethyl]-2-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 63532693
2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline
CID 63533861
N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline
CID 63532224
4-[(1R)-1-aminoethyl]-2-chloro-N-propan-2-yl-N-propylaniline
CID 55190463
3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde
CID 81145822
2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline
CID 63533743
2-fluoro-N-methyl-N-(2-methylbutyl)-4-[1-(propylamino)ethyl]aniline
CID 43295957
N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-1-amine
CID 113287377
1-[3-chloro-4-[2-methylpropyl(propan-2-yl)amino]phenyl]ethanone
CID 63533402
N-[1-[3-(3,4-dichlorophenyl)phenyl]ethyl]propan-1-amine
CID 63424974

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline?
The IUPAC name of 2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline (CID 63533144) is 2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline.
What is the SMILES notation for 2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline?
The canonical SMILES for 2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline is CCCNC(C)c1ccc(N(CC(C)C)C(C)C)c(Cl)c1.
What is the InChIKey of 2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline?
The InChIKey is LOMPOHWXYNZURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2/c1-7-10-20-15(6)16-8-9-18(17(19)11-16)21(14(4)5)12-13(2)3/h8-9,11,13-15,20H,7,10,12H2,1-6H3.
What are the key properties of 2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline?
2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline has a molecular weight of 310.91 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylpropyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline is sourced from PubChem (CID 63533144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).