trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine

C18H38N2 — CID 158355577

IUPACtrans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine
SMILESCCCCCCCCCCCCN[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C18H38N2/c1-2-3-4-5-6-7-8-9-10-13-16-20-18-15-12-11-14-17(18)19/h17-18,20H,2-16,19H2,1H3/t17-,18-/m1/s1
InChIKeyGSVHTYBZRGIBSA-QZTJIDSGSA-N
MW282.52 g/mol
LogP4.77
Rot. Bonds12

About trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine

trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine (PubChem CID 158355577) has the molecular formula C18H38N2 and a molecular weight of 282.52 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine
PubChem CID158355577
Molecular FormulaC18H38N2
Molecular Weight282.52 g/mol
Exact Mass282.30
IUPAC Nametrans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine
SMILESCCCCCCCCCCCCN[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C18H38N2/c1-2-3-4-5-6-7-8-9-10-13-16-20-18-15-12-11-14-17(18)19/h17-18,20H,2-16,19H2,1H3/t17-,18-/m1/s1
InChIKeyGSVHTYBZRGIBSA-QZTJIDSGSA-N
XLogP4.77
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.52
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride
CID 139240198
2-ethyl-N-heptylcyclohexan-1-amine
CID 43709374
2-(aminomethyl)-N-octylcyclopentan-1-amine
CID 115566940
2-(nonylamino)cyclohexan-1-ol
CID 62360571
2-chloro-N-nonylcyclohexan-1-amine
CID 65025435
trans-(1R,2R)-2-fluoro-N-pentylcyclohexan-1-amine
CID 126847778
trans-(1R,2R)-2-(pentylamino)cyclohexan-1-ol
CID 102730848
2-tert-butyl-N-octylcyclohexan-1-amine
CID 60663873
1-N-ethylcyclononane-1,2-diamine
CID 123480411
N-dodecylcyclohexanamine
CID 3679395
2-methyl-N-octylthian-3-amine
CID 115567011
N-[(1R,2R)-2-aminocyclohexyl]decanamide
CID 103805740

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine (CID 158355577) is trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine is CCCCCCCCCCCCN[C@@H]1CCCC[C@H]1N.
What is the InChIKey of trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine?
The InChIKey is GSVHTYBZRGIBSA-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H38N2/c1-2-3-4-5-6-7-8-9-10-13-16-20-18-15-12-11-14-17(18)19/h17-18,20H,2-16,19H2,1H3/t17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine has a molecular weight of 282.52 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine is sourced from PubChem (CID 158355577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).