4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline

C17H21ClN2 — CID 62979290

IUPAC4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline
SMILESCC(c1cccc(Cl)c1)N(C)CCc1ccc(N)cc1
InChIInChI=1S/C17H21ClN2/c1-13(15-4-3-5-16(18)12-15)20(2)11-10-14-6-8-17(19)9-7-14/h3-9,12-13H,10-11,19H2,1-2H3
InChIKeySWKHMAJCEQYXPF-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.16
Rot. Bonds5

About 4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline

4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline (PubChem CID 62979290) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline
PubChem CID62979290
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline
SMILESCC(c1cccc(Cl)c1)N(C)CCc1ccc(N)cc1
InChIInChI=1S/C17H21ClN2/c1-13(15-4-3-5-16(18)12-15)20(2)11-10-14-6-8-17(19)9-7-14/h3-9,12-13H,10-11,19H2,1-2H3
InChIKeySWKHMAJCEQYXPF-UHFFFAOYSA-N
XLogP4.16
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine
CID 62985951
1-N-[1-(3-chlorophenyl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
CID 81490356
N'-[1-(3-chlorophenyl)ethyl]-N',2-dimethylbutane-1,4-diamine
CID 81080490
4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol
CID 62979115
4-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylbutan-2-ol
CID 79326810
3-[1-(3-chlorophenyl)ethyl-methylamino]-N'-hydroxypropanimidamide
CID 76979743
N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62985460
N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103070459
3-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide
CID 47057115
2-[1-(3-chlorophenyl)ethyl-methylamino]acetohydrazide
CID 63583159
N-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine
CID 63630291
5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one
CID 62980413

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline?
The IUPAC name of 4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline (CID 62979290) is 4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline.
What is the SMILES notation for 4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline?
The canonical SMILES for 4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline is CC(c1cccc(Cl)c1)N(C)CCc1ccc(N)cc1.
What is the InChIKey of 4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline?
The InChIKey is SWKHMAJCEQYXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-13(15-4-3-5-16(18)12-15)20(2)11-10-14-6-8-17(19)9-7-14/h3-9,12-13H,10-11,19H2,1-2H3.
What are the key properties of 4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline?
4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline has a molecular weight of 288.82 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline is sourced from PubChem (CID 62979290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).