(2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol;hydrochloride

C16H32ClNO — CID 67876621

IUPAC(2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol;hydrochloride
SMILESC=CC[C@@H](C(C)C)[C@H](O)[C@@H](N)CC1CCCCC1.Cl
InChIInChI=1S/C16H31NO.ClH/c1-4-8-14(12(2)3)16(18)15(17)11-13-9-6-5-7-10-13;/h4,12-16,18H,1,5-11,17H2,2-3H3;1H/t14-,15-,16-;/m0./s1
InChIKeyWCWSWMVDBHWGHU-NLQWVURJSA-N
MW289.89 g/mol
LogP3.92
Rot. Bonds7

About (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol;hydrochloride

(2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol;hydrochloride (PubChem CID 67876621) has the molecular formula C16H32ClNO and a molecular weight of 289.89 g/mol. Its IUPAC name is (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol;hydrochloride.

Molecular Properties

Compound Name(2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol;hydrochloride
PubChem CID67876621
Molecular FormulaC16H32ClNO
Molecular Weight289.89 g/mol
Exact Mass289.22
IUPAC Name(2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol;hydrochloride
SMILESC=CC[C@@H](C(C)C)[C@H](O)[C@@H](N)CC1CCCCC1.Cl
InChIInChI=1S/C16H31NO.ClH/c1-4-8-14(12(2)3)16(18)15(17)11-13-9-6-5-7-10-13;/h4,12-16,18H,1,5-11,17H2,2-3H3;1H/t14-,15-,16-;/m0./s1
InChIKeyWCWSWMVDBHWGHU-NLQWVURJSA-N
XLogP3.92
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.89
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol;hydrochloride?
The IUPAC name of (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol;hydrochloride (CID 67876621) is (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol;hydrochloride.
What is the SMILES notation for (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol;hydrochloride?
The canonical SMILES for (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol;hydrochloride is C=CC[C@@H](C(C)C)[C@H](O)[C@@H](N)CC1CCCCC1.Cl.
What is the InChIKey of (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol;hydrochloride?
The InChIKey is WCWSWMVDBHWGHU-NLQWVURJSA-N. The full InChI is InChI=1S/C16H31NO.ClH/c1-4-8-14(12(2)3)16(18)15(17)11-13-9-6-5-7-10-13;/h4,12-16,18H,1,5-11,17H2,2-3H3;1H/t14-,15-,16-;/m0./s1.
What are the key properties of (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol;hydrochloride?
(2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol;hydrochloride has a molecular weight of 289.89 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-amino-1-cyclohexyl-4-propan-2-ylhept-6-en-3-ol;hydrochloride is sourced from PubChem (CID 67876621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).