N'-[bis(4-amino-3-methylcyclohexyl)methyl]hexane-1,6-diamine

C21H44N4 — CID 67235748

IUPACN'-[bis(4-amino-3-methylcyclohexyl)methyl]hexane-1,6-diamine
SMILESCC1CC(C(NCCCCCCN)C2CCC(N)C(C)C2)CCC1N
InChIInChI=1S/C21H44N4/c1-15-13-17(7-9-19(15)23)21(25-12-6-4-3-5-11-22)18-8-10-20(24)16(2)14-18/h15-21,25H,3-14,22-24H2,1-2H3
InChIKeyBQAJZNSMMHSFTM-UHFFFAOYSA-N
MW352.61 g/mol
LogP2.99
Rot. Bonds9

About N'-[bis(4-amino-3-methylcyclohexyl)methyl]hexane-1,6-diamine

N'-[bis(4-amino-3-methylcyclohexyl)methyl]hexane-1,6-diamine (PubChem CID 67235748) has the molecular formula C21H44N4 and a molecular weight of 352.61 g/mol. Its IUPAC name is N'-[bis(4-amino-3-methylcyclohexyl)methyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[bis(4-amino-3-methylcyclohexyl)methyl]hexane-1,6-diamine
PubChem CID67235748
Molecular FormulaC21H44N4
Molecular Weight352.61 g/mol
Exact Mass352.36
IUPAC NameN'-[bis(4-amino-3-methylcyclohexyl)methyl]hexane-1,6-diamine
SMILESCC1CC(C(NCCCCCCN)C2CCC(N)C(C)C2)CCC1N
InChIInChI=1S/C21H44N4/c1-15-13-17(7-9-19(15)23)21(25-12-6-4-3-5-11-22)18-8-10-20(24)16(2)14-18/h15-21,25H,3-14,22-24H2,1-2H3
InChIKeyBQAJZNSMMHSFTM-UHFFFAOYSA-N
XLogP2.99
TPSA90.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.61
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[bis(4-amino-3-methylcyclohexyl)methyl]hexane-1,6-diamine?
The IUPAC name of N'-[bis(4-amino-3-methylcyclohexyl)methyl]hexane-1,6-diamine (CID 67235748) is N'-[bis(4-amino-3-methylcyclohexyl)methyl]hexane-1,6-diamine.
What is the SMILES notation for N'-[bis(4-amino-3-methylcyclohexyl)methyl]hexane-1,6-diamine?
The canonical SMILES for N'-[bis(4-amino-3-methylcyclohexyl)methyl]hexane-1,6-diamine is CC1CC(C(NCCCCCCN)C2CCC(N)C(C)C2)CCC1N.
What is the InChIKey of N'-[bis(4-amino-3-methylcyclohexyl)methyl]hexane-1,6-diamine?
The InChIKey is BQAJZNSMMHSFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N4/c1-15-13-17(7-9-19(15)23)21(25-12-6-4-3-5-11-22)18-8-10-20(24)16(2)14-18/h15-21,25H,3-14,22-24H2,1-2H3.
What are the key properties of N'-[bis(4-amino-3-methylcyclohexyl)methyl]hexane-1,6-diamine?
N'-[bis(4-amino-3-methylcyclohexyl)methyl]hexane-1,6-diamine has a molecular weight of 352.61 g/mol, XLogP of 2.99, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[bis(4-amino-3-methylcyclohexyl)methyl]hexane-1,6-diamine is sourced from PubChem (CID 67235748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).