(2S)-2-amino-1-cyclohexyl-6-methylheptane-3,3-diol

C14H29NO2 — CID 67810554

IUPAC(2S)-2-amino-1-cyclohexyl-6-methylheptane-3,3-diol
SMILESCC(C)CCC(O)(O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C14H29NO2/c1-11(2)8-9-14(16,17)13(15)10-12-6-4-3-5-7-12/h11-13,16-17H,3-10,15H2,1-2H3/t13-/m0/s1
InChIKeyUTRCYUSXKPHLKT-ZDUSSCGKSA-N
MW243.39 g/mol
LogP2.40
Rot. Bonds6

About (2S)-2-amino-1-cyclohexyl-6-methylheptane-3,3-diol

(2S)-2-amino-1-cyclohexyl-6-methylheptane-3,3-diol (PubChem CID 67810554) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is (2S)-2-amino-1-cyclohexyl-6-methylheptane-3,3-diol.

Molecular Properties

Compound Name(2S)-2-amino-1-cyclohexyl-6-methylheptane-3,3-diol
PubChem CID67810554
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name(2S)-2-amino-1-cyclohexyl-6-methylheptane-3,3-diol
SMILESCC(C)CCC(O)(O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C14H29NO2/c1-11(2)8-9-14(16,17)13(15)10-12-6-4-3-5-7-12/h11-13,16-17H,3-10,15H2,1-2H3/t13-/m0/s1
InChIKeyUTRCYUSXKPHLKT-ZDUSSCGKSA-N
XLogP2.40
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-cycloheptyl-5-methylhexan-2-ol
CID 115783773
(2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol
CID 15042536
bis(2-methylpropylcyclohexane);2-methylpropylcyclopentane
CID 159474199
3-methylbutylcyclobutane;3-methylbutylcycloheptane;3-methylbutylcyclohexane;3-methylbutylcyclopentane;3-methylbutylcyclopropane;2-methylpropylcyclobutane;2-methylpropylcycloheptane;2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159602512
1-cyclopentyl-3,3-difluorobutan-2-amine
CID 84656075
2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159692112
cyclopentane;iron;2-methylpropylcyclopentane
CID 172726896
1-cyclohexyl-3-methoxy-3-methylbutan-2-amine
CID 103717838
(2R)-1-cyclohexyl-3-methylbutan-2-amine
CID 118964474
(3S)-3-amino-4-cyclopropyl-2-methylbutan-2-ol
CID 86674766
2-(cyclohexylmethyl)-6-methyl-3-oxoheptanamide
CID 139703570
1-cycloheptyl-4-cyclohexylbutan-2-amine
CID 114193048

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-cyclohexyl-6-methylheptane-3,3-diol?
The IUPAC name of (2S)-2-amino-1-cyclohexyl-6-methylheptane-3,3-diol (CID 67810554) is (2S)-2-amino-1-cyclohexyl-6-methylheptane-3,3-diol.
What is the SMILES notation for (2S)-2-amino-1-cyclohexyl-6-methylheptane-3,3-diol?
The canonical SMILES for (2S)-2-amino-1-cyclohexyl-6-methylheptane-3,3-diol is CC(C)CCC(O)(O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of (2S)-2-amino-1-cyclohexyl-6-methylheptane-3,3-diol?
The InChIKey is UTRCYUSXKPHLKT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H29NO2/c1-11(2)8-9-14(16,17)13(15)10-12-6-4-3-5-7-12/h11-13,16-17H,3-10,15H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-amino-1-cyclohexyl-6-methylheptane-3,3-diol?
(2S)-2-amino-1-cyclohexyl-6-methylheptane-3,3-diol has a molecular weight of 243.39 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-cyclohexyl-6-methylheptane-3,3-diol is sourced from PubChem (CID 67810554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).