cis-(1R,2S)-3-[(3-aminocyclohexyl)methyl]cyclohexane-1,2-diamine

C13H27N3 — CID 142912059

IUPACcis-(1R,2S)-3-[(3-aminocyclohexyl)methyl]cyclohexane-1,2-diamine
SMILESNC1CCCC(CC2CCC[C@@H](N)[C@H]2N)C1
InChIInChI=1S/C13H27N3/c14-11-5-1-3-9(8-11)7-10-4-2-6-12(15)13(10)16/h9-13H,1-8,14-16H2/t9?,10?,11?,12-,13+/m1/s1
InChIKeyLHRJBANHQZBJCL-BKZIUTAZSA-N
MW225.38 g/mol
LogP1.35
Rot. Bonds2

About cis-(1R,2S)-3-[(3-aminocyclohexyl)methyl]cyclohexane-1,2-diamine

cis-(1R,2S)-3-[(3-aminocyclohexyl)methyl]cyclohexane-1,2-diamine (PubChem CID 142912059) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is cis-(1R,2S)-3-[(3-aminocyclohexyl)methyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Namecis-(1R,2S)-3-[(3-aminocyclohexyl)methyl]cyclohexane-1,2-diamine
PubChem CID142912059
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Namecis-(1R,2S)-3-[(3-aminocyclohexyl)methyl]cyclohexane-1,2-diamine
SMILESNC1CCCC(CC2CCC[C@@H](N)[C@H]2N)C1
InChIInChI=1S/C13H27N3/c14-11-5-1-3-9(8-11)7-10-4-2-6-12(15)13(10)16/h9-13H,1-8,14-16H2/t9?,10?,11?,12-,13+/m1/s1
InChIKeyLHRJBANHQZBJCL-BKZIUTAZSA-N
XLogP1.35
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-3-[(3-aminocyclohexyl)methyl]cyclohexane-1,2-diamine?
The IUPAC name of cis-(1R,2S)-3-[(3-aminocyclohexyl)methyl]cyclohexane-1,2-diamine (CID 142912059) is cis-(1R,2S)-3-[(3-aminocyclohexyl)methyl]cyclohexane-1,2-diamine.
What is the SMILES notation for cis-(1R,2S)-3-[(3-aminocyclohexyl)methyl]cyclohexane-1,2-diamine?
The canonical SMILES for cis-(1R,2S)-3-[(3-aminocyclohexyl)methyl]cyclohexane-1,2-diamine is NC1CCCC(CC2CCC[C@@H](N)[C@H]2N)C1.
What is the InChIKey of cis-(1R,2S)-3-[(3-aminocyclohexyl)methyl]cyclohexane-1,2-diamine?
The InChIKey is LHRJBANHQZBJCL-BKZIUTAZSA-N. The full InChI is InChI=1S/C13H27N3/c14-11-5-1-3-9(8-11)7-10-4-2-6-12(15)13(10)16/h9-13H,1-8,14-16H2/t9?,10?,11?,12-,13+/m1/s1.
What are the key properties of cis-(1R,2S)-3-[(3-aminocyclohexyl)methyl]cyclohexane-1,2-diamine?
cis-(1R,2S)-3-[(3-aminocyclohexyl)methyl]cyclohexane-1,2-diamine has a molecular weight of 225.38 g/mol, XLogP of 1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-3-[(3-aminocyclohexyl)methyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 142912059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).