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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Related Compounds

3-(bromomethyl)cyclohexan-1-amine
CID 89245957
[(3S)-3-aminocyclohexyl]methanol
CID 131334541
3-(oxolan-2-ylmethyl)cyclohexan-1-amine
CID 64504353
ethane;3-ethylcyclohexan-1-amine
CID 164855900
3-(piperidin-1-ylmethyl)cyclohexan-1-amine
CID 63044906
trans-(1S,3S)-3-[(dimethylamino)methyl]cyclohexan-1-amine
CID 95363630
2-[(1S,3S)-3-aminocyclohexyl]acetonitrile
CID 125469996
(3R,4R)-4-(cyclobutylmethyl)pyrrolidin-3-amine
CID 178190989
carbonic acid;cyclohexane-1,3-diamine
CID 67563163
3-chlorocyclohexane-1,2-diamine
CID 159121822
3-ethylcyclooctan-1-amine
CID 126707955
2-methyl-4-[(3-methylcyclohexyl)methyl]cyclohexan-1-amine
CID 90208733

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).