N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine

C18H23ClN2 — CID 54807478

IUPACN-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine
SMILESCc1c(Cl)cccc1NCCNc1ccccc1C(C)C
InChIInChI=1S/C18H23ClN2/c1-13(2)15-7-4-5-9-18(15)21-12-11-20-17-10-6-8-16(19)14(17)3/h4-10,13,20-21H,11-12H2,1-3H3
InChIKeyJMRPYAGCQSEQPY-UHFFFAOYSA-N
MW302.85 g/mol
LogP5.30
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine

N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine (PubChem CID 54807478) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine
PubChem CID54807478
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC NameN-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine
SMILESCc1c(Cl)cccc1NCCNc1ccccc1C(C)C
InChIInChI=1S/C18H23ClN2/c1-13(2)15-7-4-5-9-18(15)21-12-11-20-17-10-6-8-16(19)14(17)3/h4-10,13,20-21H,11-12H2,1-3H3
InChIKeyJMRPYAGCQSEQPY-UHFFFAOYSA-N
XLogP5.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.85
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(2-propan-2-ylphenyl)ethane-1,2-diamine;hydrochloride
CID 158304754
N-(2-chloroethyl)-2-propan-2-ylaniline
CID 82112244
N-(4-chlorophenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine
CID 54805498
3-chloro-2-methyl-N-(4-methylpentyl)aniline
CID 83155980
N-(3-chloro-2-methylphenyl)-N'-(2-methoxyphenyl)ethane-1,2-diamine
CID 54807762
2-(2-propan-2-ylanilino)ethanol
CID 28574084
(2R)-1-(3-chloro-2-methylanilino)propan-2-ol
CID 39240251
3-chloro-N-(2,2-diphenylethyl)-2-methylaniline
CID 23994385
3-chloro-2-methyl-N-octylaniline
CID 43129192
N'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine
CID 54805427
N'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54805636
N-pentyl-2-propan-2-ylaniline
CID 29268175

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine?
The IUPAC name of N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine (CID 54807478) is N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine is Cc1c(Cl)cccc1NCCNc1ccccc1C(C)C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine?
The InChIKey is JMRPYAGCQSEQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2/c1-13(2)15-7-4-5-9-18(15)21-12-11-20-17-10-6-8-16(19)14(17)3/h4-10,13,20-21H,11-12H2,1-3H3.
What are the key properties of N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine?
N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine has a molecular weight of 302.85 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54807478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).