1-[bis(4-aminocyclohexyl)methyl]cyclohexane-1,4-diamine

C19H38N4 — CID 57074798

IUPAC1-[bis(4-aminocyclohexyl)methyl]cyclohexane-1,4-diamine
SMILESNC1CCC(C(C2CCC(N)CC2)C2(N)CCC(N)CC2)CC1
InChIInChI=1S/C19H38N4/c20-15-5-1-13(2-6-15)18(14-3-7-16(21)8-4-14)19(23)11-9-17(22)10-12-19/h13-18H,1-12,20-23H2
InChIKeyNLJVQCKGUZJTPM-UHFFFAOYSA-N
MW322.54 g/mol
LogP2.24
Rot. Bonds3

About 1-[bis(4-aminocyclohexyl)methyl]cyclohexane-1,4-diamine

1-[bis(4-aminocyclohexyl)methyl]cyclohexane-1,4-diamine (PubChem CID 57074798) has the molecular formula C19H38N4 and a molecular weight of 322.54 g/mol. Its IUPAC name is 1-[bis(4-aminocyclohexyl)methyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-[bis(4-aminocyclohexyl)methyl]cyclohexane-1,4-diamine
PubChem CID57074798
Molecular FormulaC19H38N4
Molecular Weight322.54 g/mol
Exact Mass322.31
IUPAC Name1-[bis(4-aminocyclohexyl)methyl]cyclohexane-1,4-diamine
SMILESNC1CCC(C(C2CCC(N)CC2)C2(N)CCC(N)CC2)CC1
InChIInChI=1S/C19H38N4/c20-15-5-1-13(2-6-15)18(14-3-7-16(21)8-4-14)19(23)11-9-17(22)10-12-19/h13-18H,1-12,20-23H2
InChIKeyNLJVQCKGUZJTPM-UHFFFAOYSA-N
XLogP2.24
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexane-1,4-diamine;hydrochloride
CID 54599176
(1,2,3-13C3)cyclopropanamine
CID 76972988
(1R)-1-(4-aminocyclohexyl)ethanol;hydrochloride
CID 129247786
4-[cyclopropyl(methylamino)methyl]cyclohexan-1-amine
CID 142323117
1,4-di(propan-2-yl)cycloheptan-1-amine
CID 65086898
4-amino-4-propan-2-ylcyclohexan-1-ol
CID 99985687
1-(1-cyclopropyl-2,2-difluoroethyl)cyclopropan-1-amine
CID 105431584
spiro[5.6]dodecan-3-amine
CID 56639662
(2R)-2-(4-aminocyclohexyl)-2-hydroxyacetamide
CID 146667473
1-(4-aminocyclohexyl)-2,2,2-trifluoroethanol
CID 21252675
1-(4-aminocyclohexyl)propan-1-ol
CID 89389818
4-amino-1-(propan-2-yloxymethyl)cyclohexan-1-ol
CID 59401509

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-aminocyclohexyl)methyl]cyclohexane-1,4-diamine?
The IUPAC name of 1-[bis(4-aminocyclohexyl)methyl]cyclohexane-1,4-diamine (CID 57074798) is 1-[bis(4-aminocyclohexyl)methyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-[bis(4-aminocyclohexyl)methyl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-[bis(4-aminocyclohexyl)methyl]cyclohexane-1,4-diamine is NC1CCC(C(C2CCC(N)CC2)C2(N)CCC(N)CC2)CC1.
What is the InChIKey of 1-[bis(4-aminocyclohexyl)methyl]cyclohexane-1,4-diamine?
The InChIKey is NLJVQCKGUZJTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4/c20-15-5-1-13(2-6-15)18(14-3-7-16(21)8-4-14)19(23)11-9-17(22)10-12-19/h13-18H,1-12,20-23H2.
What are the key properties of 1-[bis(4-aminocyclohexyl)methyl]cyclohexane-1,4-diamine?
1-[bis(4-aminocyclohexyl)methyl]cyclohexane-1,4-diamine has a molecular weight of 322.54 g/mol, XLogP of 2.24, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-aminocyclohexyl)methyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 57074798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).