3-N-[(3-amino-2-methylcyclohexyl)methyl]-4-methylcyclohexane-1,3-diamine

C15H31N3 — CID 138507643

IUPAC3-N-[(3-amino-2-methylcyclohexyl)methyl]-4-methylcyclohexane-1,3-diamine
SMILESCC1CCC(N)CC1NCC1CCCC(N)C1C
InChIInChI=1S/C15H31N3/c1-10-6-7-13(16)8-15(10)18-9-12-4-3-5-14(17)11(12)2/h10-15,18H,3-9,16-17H2,1-2H3
InChIKeyUJZCVNZYJXXARP-UHFFFAOYSA-N
MW253.43 g/mol
LogP1.86
Rot. Bonds3

About 3-N-[(3-amino-2-methylcyclohexyl)methyl]-4-methylcyclohexane-1,3-diamine

3-N-[(3-amino-2-methylcyclohexyl)methyl]-4-methylcyclohexane-1,3-diamine (PubChem CID 138507643) has the molecular formula C15H31N3 and a molecular weight of 253.43 g/mol. Its IUPAC name is 3-N-[(3-amino-2-methylcyclohexyl)methyl]-4-methylcyclohexane-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3-amino-2-methylcyclohexyl)methyl]-4-methylcyclohexane-1,3-diamine
PubChem CID138507643
Molecular FormulaC15H31N3
Molecular Weight253.43 g/mol
Exact Mass253.25
IUPAC Name3-N-[(3-amino-2-methylcyclohexyl)methyl]-4-methylcyclohexane-1,3-diamine
SMILESCC1CCC(N)CC1NCC1CCCC(N)C1C
InChIInChI=1S/C15H31N3/c1-10-6-7-13(16)8-15(10)18-9-12-4-3-5-14(17)11(12)2/h10-15,18H,3-9,16-17H2,1-2H3
InChIKeyUJZCVNZYJXXARP-UHFFFAOYSA-N
XLogP1.86
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-amino-2-methylcyclohexyl)methyl]-4-methylcyclohexane-1,3-diamine?
The IUPAC name of 3-N-[(3-amino-2-methylcyclohexyl)methyl]-4-methylcyclohexane-1,3-diamine (CID 138507643) is 3-N-[(3-amino-2-methylcyclohexyl)methyl]-4-methylcyclohexane-1,3-diamine.
What is the SMILES notation for 3-N-[(3-amino-2-methylcyclohexyl)methyl]-4-methylcyclohexane-1,3-diamine?
The canonical SMILES for 3-N-[(3-amino-2-methylcyclohexyl)methyl]-4-methylcyclohexane-1,3-diamine is CC1CCC(N)CC1NCC1CCCC(N)C1C.
What is the InChIKey of 3-N-[(3-amino-2-methylcyclohexyl)methyl]-4-methylcyclohexane-1,3-diamine?
The InChIKey is UJZCVNZYJXXARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3/c1-10-6-7-13(16)8-15(10)18-9-12-4-3-5-14(17)11(12)2/h10-15,18H,3-9,16-17H2,1-2H3.
What are the key properties of 3-N-[(3-amino-2-methylcyclohexyl)methyl]-4-methylcyclohexane-1,3-diamine?
3-N-[(3-amino-2-methylcyclohexyl)methyl]-4-methylcyclohexane-1,3-diamine has a molecular weight of 253.43 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3-amino-2-methylcyclohexyl)methyl]-4-methylcyclohexane-1,3-diamine is sourced from PubChem (CID 138507643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).