1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine

C15H25ClN2 — CID 106817310

IUPAC1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)CCC(C)C)cc1Cl
InChIInChI=1S/C15H25ClN2/c1-11(2)7-8-18(4)15(10-17)13-6-5-12(3)14(16)9-13/h5-6,9,11,15H,7-8,10,17H2,1-4H3
InChIKeySWRZEVGFXZRLNP-UHFFFAOYSA-N
MW268.83 g/mol
LogP3.63
Rot. Bonds6

About 1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine

1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine (PubChem CID 106817310) has the molecular formula C15H25ClN2 and a molecular weight of 268.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine
PubChem CID106817310
Molecular FormulaC15H25ClN2
Molecular Weight268.83 g/mol
Exact Mass268.17
IUPAC Name1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)CCC(C)C)cc1Cl
InChIInChI=1S/C15H25ClN2/c1-11(2)7-8-18(4)15(10-17)13-6-5-12(3)14(16)9-13/h5-6,9,11,15H,7-8,10,17H2,1-4H3
InChIKeySWRZEVGFXZRLNP-UHFFFAOYSA-N
XLogP3.63
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.83
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methylphenyl)-N-methyl-N-(2-propan-2-yloxyethyl)ethane-1,2-diamine
CID 106817505
1-(3-chloro-4-methylphenyl)-N-ethyl-N-methylethane-1,2-diamine
CID 106817250
1-(4-chlorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 61429742
1-(3-chloro-4-methylphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 106817259
1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
CID 106817491
1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 106817297
N-methyl-N-(3-methylbutyl)-1-(6-methyl-3-pyridinyl)ethane-1,2-diamine
CID 104822189
2-(3-chloro-4-methylphenyl)-2-(2,2-dimethylhydrazinyl)ethanamine
CID 106817514
1-(3-chloro-4-methylphenyl)-5-methylhexan-1-amine
CID 105028693
2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine
CID 107561213
1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine
CID 106817357
1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(cyclopropylmethyl)ethane-1,2-diamine
CID 106817441

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine (CID 106817310) is 1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine is Cc1ccc(C(CN)N(C)CCC(C)C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine?
The InChIKey is SWRZEVGFXZRLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2/c1-11(2)7-8-18(4)15(10-17)13-6-5-12(3)14(16)9-13/h5-6,9,11,15H,7-8,10,17H2,1-4H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine?
1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine has a molecular weight of 268.83 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 106817310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).