1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine

C18H31ClN2 — CID 106817491

IUPAC1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
SMILESCCC(CC)N(CC(C)C)C(CN)c1ccc(C)c(Cl)c1
InChIInChI=1S/C18H31ClN2/c1-6-16(7-2)21(12-13(3)4)18(11-20)15-9-8-14(5)17(19)10-15/h8-10,13,16,18H,6-7,11-12,20H2,1-5H3
InChIKeyPDIAKLCUWBPHHW-UHFFFAOYSA-N
MW310.91 g/mol
LogP4.79
Rot. Bonds8

About 1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine

1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine (PubChem CID 106817491) has the molecular formula C18H31ClN2 and a molecular weight of 310.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
PubChem CID106817491
Molecular FormulaC18H31ClN2
Molecular Weight310.91 g/mol
Exact Mass310.22
IUPAC Name1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
SMILESCCC(CC)N(CC(C)C)C(CN)c1ccc(C)c(Cl)c1
InChIInChI=1S/C18H31ClN2/c1-6-16(7-2)21(12-13(3)4)18(11-20)15-9-8-14(5)17(19)10-15/h8-10,13,16,18H,6-7,11-12,20H2,1-5H3
InChIKeyPDIAKLCUWBPHHW-UHFFFAOYSA-N
XLogP4.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.91
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methylphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 106817259
1-(3,5-dimethylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
CID 79490465
1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 106817310
1-(3-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
CID 79483927
1-(3-chloro-4-methylphenyl)-N-ethyl-N-methylethane-1,2-diamine
CID 106817250
1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
CID 114843325
1-(5-methylfuran-2-yl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
CID 79483187
1-(3,4-dichlorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 43273492
1-(3,4-dimethylphenyl)-N,N-bis(2-methylpropyl)ethane-1,2-diamine
CID 63470604
1-(3-chloro-4-methylphenyl)-N-methyl-N-(2-propan-2-yloxyethyl)ethane-1,2-diamine
CID 106817505
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine (CID 106817491) is 1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine is CCC(CC)N(CC(C)C)C(CN)c1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine?
The InChIKey is PDIAKLCUWBPHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2/c1-6-16(7-2)21(12-13(3)4)18(11-20)15-9-8-14(5)17(19)10-15/h8-10,13,16,18H,6-7,11-12,20H2,1-5H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine?
1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine has a molecular weight of 310.91 g/mol, XLogP of 4.79, 8 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-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine is sourced from PubChem (CID 106817491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).