1,2-bis[(1-aminocyclohexyl)methyl]cyclohexan-1-amine

C20H39N3 — CID 3018055

IUPAC1,2-bis[(1-aminocyclohexyl)methyl]cyclohexan-1-amine
SMILESNC1(CC2CCCCC2(N)CC2(N)CCCCC2)CCCCC1
InChIInChI=1S/C20H39N3/c21-18(10-4-1-5-11-18)15-17-9-3-8-14-20(17,23)16-19(22)12-6-2-7-13-19/h17H,1-16,21-23H2
InChIKeyYRVFHWMKBKOMNZ-UHFFFAOYSA-N
MW321.55 g/mol
LogP3.98
Rot. Bonds4

About 1,2-bis[(1-aminocyclohexyl)methyl]cyclohexan-1-amine

1,2-bis[(1-aminocyclohexyl)methyl]cyclohexan-1-amine (PubChem CID 3018055) has the molecular formula C20H39N3 and a molecular weight of 321.55 g/mol. Its IUPAC name is 1,2-bis[(1-aminocyclohexyl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name1,2-bis[(1-aminocyclohexyl)methyl]cyclohexan-1-amine
PubChem CID3018055
Molecular FormulaC20H39N3
Molecular Weight321.55 g/mol
Exact Mass321.31
IUPAC Name1,2-bis[(1-aminocyclohexyl)methyl]cyclohexan-1-amine
SMILESNC1(CC2CCCCC2(N)CC2(N)CCCCC2)CCCCC1
InChIInChI=1S/C20H39N3/c21-18(10-4-1-5-11-18)15-17-9-3-8-14-20(17,23)16-19(22)12-6-2-7-13-19/h17H,1-16,21-23H2
InChIKeyYRVFHWMKBKOMNZ-UHFFFAOYSA-N
XLogP3.98
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.55
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(1-aminocyclohexyl)methyl]cyclohexan-1-amine?
The IUPAC name of 1,2-bis[(1-aminocyclohexyl)methyl]cyclohexan-1-amine (CID 3018055) is 1,2-bis[(1-aminocyclohexyl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 1,2-bis[(1-aminocyclohexyl)methyl]cyclohexan-1-amine?
The canonical SMILES for 1,2-bis[(1-aminocyclohexyl)methyl]cyclohexan-1-amine is NC1(CC2CCCCC2(N)CC2(N)CCCCC2)CCCCC1.
What is the InChIKey of 1,2-bis[(1-aminocyclohexyl)methyl]cyclohexan-1-amine?
The InChIKey is YRVFHWMKBKOMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3/c21-18(10-4-1-5-11-18)15-17-9-3-8-14-20(17,23)16-19(22)12-6-2-7-13-19/h17H,1-16,21-23H2.
What are the key properties of 1,2-bis[(1-aminocyclohexyl)methyl]cyclohexan-1-amine?
1,2-bis[(1-aminocyclohexyl)methyl]cyclohexan-1-amine has a molecular weight of 321.55 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(1-aminocyclohexyl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 3018055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).