2-chloro-5-[3-[1-(4-methylphenyl)propan-2-ylamino]propyl]aniline

C19H25ClN2 — CID 167555712

IUPAC2-chloro-5-[3-[1-(4-methylphenyl)propan-2-ylamino]propyl]aniline
SMILESCc1ccc(CC(C)NCCCc2ccc(Cl)c(N)c2)cc1
InChIInChI=1S/C19H25ClN2/c1-14-5-7-17(8-6-14)12-15(2)22-11-3-4-16-9-10-18(20)19(21)13-16/h5-10,13,15,22H,3-4,11-12,21H2,1-2H3
InChIKeyYWIJRXPRODTUNV-UHFFFAOYSA-N
MW316.88 g/mol
LogP4.38
Rot. Bonds7

About 2-chloro-5-[3-[1-(4-methylphenyl)propan-2-ylamino]propyl]aniline

2-chloro-5-[3-[1-(4-methylphenyl)propan-2-ylamino]propyl]aniline (PubChem CID 167555712) has the molecular formula C19H25ClN2 and a molecular weight of 316.88 g/mol. Its IUPAC name is 2-chloro-5-[3-[1-(4-methylphenyl)propan-2-ylamino]propyl]aniline.

Molecular Properties

Compound Name2-chloro-5-[3-[1-(4-methylphenyl)propan-2-ylamino]propyl]aniline
PubChem CID167555712
Molecular FormulaC19H25ClN2
Molecular Weight316.88 g/mol
Exact Mass316.17
IUPAC Name2-chloro-5-[3-[1-(4-methylphenyl)propan-2-ylamino]propyl]aniline
SMILESCc1ccc(CC(C)NCCCc2ccc(Cl)c(N)c2)cc1
InChIInChI=1S/C19H25ClN2/c1-14-5-7-17(8-6-14)12-15(2)22-11-3-4-16-9-10-18(20)19(21)13-16/h5-10,13,15,22H,3-4,11-12,21H2,1-2H3
InChIKeyYWIJRXPRODTUNV-UHFFFAOYSA-N
XLogP4.38
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.88
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-1-(4-methylphenyl)propan-2-amine
CID 115705142
5-fluoro-N-[1-(4-methylphenyl)propan-2-yl]pentan-1-amine
CID 110174705
N-[3-(1H-imidazol-2-yl)propyl]-1-(4-methylphenyl)propan-2-amine
CID 67833845
N-[3-[4-(aminomethyl)phenyl]propyl]-1-(4-fluorophenyl)propan-2-amine
CID 165377968
4-[1-(4-methylphenyl)propan-2-ylamino]butan-2-ol
CID 115720232
2-fluoro-5-[3-(propan-2-ylamino)propyl]aniline
CID 84677881
1-(4-methoxyphenyl)-N-[3-(3-methoxyphenyl)propyl]propan-2-amine
CID 110185121
2-chloro-5-[(2,5-dimethylphenyl)methyl]aniline
CID 39349080
2-methoxy-5-[2-[(4-methylphenyl)methylamino]propyl]aniline
CID 82257453
1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine;hydrochloride
CID 18790284
N-propyl-1-(4-propylphenyl)propan-2-amine
CID 82262360
2-fluoro-4-[3-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]propyl]benzamide
CID 167564412

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[1-(4-methylphenyl)propan-2-ylamino]propyl]aniline?
The IUPAC name of 2-chloro-5-[3-[1-(4-methylphenyl)propan-2-ylamino]propyl]aniline (CID 167555712) is 2-chloro-5-[3-[1-(4-methylphenyl)propan-2-ylamino]propyl]aniline.
What is the SMILES notation for 2-chloro-5-[3-[1-(4-methylphenyl)propan-2-ylamino]propyl]aniline?
The canonical SMILES for 2-chloro-5-[3-[1-(4-methylphenyl)propan-2-ylamino]propyl]aniline is Cc1ccc(CC(C)NCCCc2ccc(Cl)c(N)c2)cc1.
What is the InChIKey of 2-chloro-5-[3-[1-(4-methylphenyl)propan-2-ylamino]propyl]aniline?
The InChIKey is YWIJRXPRODTUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2/c1-14-5-7-17(8-6-14)12-15(2)22-11-3-4-16-9-10-18(20)19(21)13-16/h5-10,13,15,22H,3-4,11-12,21H2,1-2H3.
What are the key properties of 2-chloro-5-[3-[1-(4-methylphenyl)propan-2-ylamino]propyl]aniline?
2-chloro-5-[3-[1-(4-methylphenyl)propan-2-ylamino]propyl]aniline has a molecular weight of 316.88 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[1-(4-methylphenyl)propan-2-ylamino]propyl]aniline is sourced from PubChem (CID 167555712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).