N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine

C19H25ClN2O — CID 54808319

IUPACN-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine
SMILESCCCCOc1ccc(NCCNc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C19H25ClN2O/c1-3-4-13-23-18-9-7-17(8-10-18)21-11-12-22-19-14-16(20)6-5-15(19)2/h5-10,14,21-22H,3-4,11-13H2,1-2H3
InChIKeyPUTHORVBVPYQEA-UHFFFAOYSA-N
MW332.88 g/mol
LogP5.35
Rot. Bonds9

About N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine

N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine (PubChem CID 54808319) has the molecular formula C19H25ClN2O and a molecular weight of 332.88 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine
PubChem CID54808319
Molecular FormulaC19H25ClN2O
Molecular Weight332.88 g/mol
Exact Mass332.17
IUPAC NameN-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine
SMILESCCCCOc1ccc(NCCNc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C19H25ClN2O/c1-3-4-13-23-18-9-7-17(8-10-18)21-11-12-22-19-14-16(20)6-5-15(19)2/h5-10,14,21-22H,3-4,11-13H2,1-2H3
InChIKeyPUTHORVBVPYQEA-UHFFFAOYSA-N
XLogP5.35
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.88
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline
CID 54799222
N'-(4-chlorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54806067
N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806277
4-butoxy-N-butylaniline
CID 15112153
4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517333
N-(4-butoxyphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 54809763
N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline
CID 82095955
5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82095969
N-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 39432260
N-(3-chloro-4-methoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine
CID 54808244
N-[4-(4-chlorophenoxy)butyl]-2-methylaniline
CID 82096216
N'-(2-fluorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54810146

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine?
The IUPAC name of N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine (CID 54808319) is N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine is CCCCOc1ccc(NCCNc2cc(Cl)ccc2C)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine?
The InChIKey is PUTHORVBVPYQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O/c1-3-4-13-23-18-9-7-17(8-10-18)21-11-12-22-19-14-16(20)6-5-15(19)2/h5-10,14,21-22H,3-4,11-13H2,1-2H3.
What are the key properties of N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine?
N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine has a molecular weight of 332.88 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54808319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).