(1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol

C10H16ClNO — CID 160883545

IUPAC(1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol
SMILESCC[C@H](O)[C@H](N)C1(Cl)C=CC=CC1
InChIInChI=1S/C10H16ClNO/c1-2-8(13)9(12)10(11)6-4-3-5-7-10/h3-6,8-9,13H,2,7,12H2,1H3/t8-,9-,10?/m0/s1
InChIKeySNIMCWQLYNSAPI-XMCUXHSSSA-N
MW201.70 g/mol
LogP1.58
Rot. Bonds3

About (1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol

(1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol (PubChem CID 160883545) has the molecular formula C10H16ClNO and a molecular weight of 201.70 g/mol. Its IUPAC name is (1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol.

Molecular Properties

Compound Name(1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol
PubChem CID160883545
Molecular FormulaC10H16ClNO
Molecular Weight201.70 g/mol
Exact Mass201.09
IUPAC Name(1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol
SMILESCC[C@H](O)[C@H](N)C1(Cl)C=CC=CC1
InChIInChI=1S/C10H16ClNO/c1-2-8(13)9(12)10(11)6-4-3-5-7-10/h3-6,8-9,13H,2,7,12H2,1H3/t8-,9-,10?/m0/s1
InChIKeySNIMCWQLYNSAPI-XMCUXHSSSA-N
XLogP1.58
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile
CID 154217045
2-ethyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine
CID 173248778
2-methyl-1-(1-pentan-2-ylcyclohexa-2,4-dien-1-yl)butan-1-amine
CID 173248812
(1R)-1-[(2R)-2-aminopropyl]cyclohexa-2,4-dien-1-ol
CID 6451280
(1R)-1-ethylcyclohexa-2,4-dien-1-amine
CID 44624339
2-(1-ethylcyclohexa-2,4-dien-1-yl)ethenol
CID 141230573
5-chloro-5-prop-1-enylcyclohexa-1,3-diene
CID 150718617
[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]methanamine
CID 139999917
1-(1-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-ol
CID 67785895
3-aminohexane-2,4-diol
CID 144515569
acetic acid;1-ethylcyclohexa-2,4-dien-1-amine
CID 53446414
1-(1-methoxycyclohexa-2,4-dien-1-yl)ethanamine
CID 22011035

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol?
The IUPAC name of (1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol (CID 160883545) is (1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol.
What is the SMILES notation for (1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol?
The canonical SMILES for (1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol is CC[C@H](O)[C@H](N)C1(Cl)C=CC=CC1.
What is the InChIKey of (1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol?
The InChIKey is SNIMCWQLYNSAPI-XMCUXHSSSA-N. The full InChI is InChI=1S/C10H16ClNO/c1-2-8(13)9(12)10(11)6-4-3-5-7-10/h3-6,8-9,13H,2,7,12H2,1H3/t8-,9-,10?/m0/s1.
What are the key properties of (1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol?
(1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol has a molecular weight of 201.70 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-amino-1-(1-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol is sourced from PubChem (CID 160883545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).