1-amino-2-(3-chlorophenyl)dodecan-3-ol

C18H30ClNO — CID 65428170

IUPAC1-amino-2-(3-chlorophenyl)dodecan-3-ol
SMILESCCCCCCCCCC(O)C(CN)c1cccc(Cl)c1
InChIInChI=1S/C18H30ClNO/c1-2-3-4-5-6-7-8-12-18(21)17(14-20)15-10-9-11-16(19)13-15/h9-11,13,17-18,21H,2-8,12,14,20H2,1H3
InChIKeyCMRKHXQVHUDCKV-UHFFFAOYSA-N
MW311.90 g/mol
LogP4.88
Rot. Bonds11

About 1-amino-2-(3-chlorophenyl)dodecan-3-ol

1-amino-2-(3-chlorophenyl)dodecan-3-ol (PubChem CID 65428170) has the molecular formula C18H30ClNO and a molecular weight of 311.90 g/mol. Its IUPAC name is 1-amino-2-(3-chlorophenyl)dodecan-3-ol.

Molecular Properties

Compound Name1-amino-2-(3-chlorophenyl)dodecan-3-ol
PubChem CID65428170
Molecular FormulaC18H30ClNO
Molecular Weight311.90 g/mol
Exact Mass311.20
IUPAC Name1-amino-2-(3-chlorophenyl)dodecan-3-ol
SMILESCCCCCCCCCC(O)C(CN)c1cccc(Cl)c1
InChIInChI=1S/C18H30ClNO/c1-2-3-4-5-6-7-8-12-18(21)17(14-20)15-10-9-11-16(19)13-15/h9-11,13,17-18,21H,2-8,12,14,20H2,1H3
InChIKeyCMRKHXQVHUDCKV-UHFFFAOYSA-N
XLogP4.88
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.90
LogP ≤ 54.88
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

1-amino-2-(3-chlorophenyl)-5-methoxypentan-3-ol
CID 65186234
1-amino-2-(2,6-dichlorophenyl)nonan-3-ol
CID 114754167
1-amino-2-(4-propan-2-ylphenyl)decan-3-ol
CID 65189275
1-(3-chlorophenyl)undecan-1-amine
CID 63411961
1-(3-chlorophenyl)decan-1-amine
CID 63412045
1-amino-2-(3-chlorophenyl)-5-phenylpentan-3-ol
CID 65186430
(1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride
CID 171219101
1-amino-2-(3,5-difluorophenyl)undecan-3-ol
CID 65427983
1-amino-2-(5-chloro-2-methoxyphenyl)octan-3-ol
CID 65190622
1-amino-2-(3-fluorophenyl)hexan-3-ol
CID 65190033
N-[1-(3-chlorophenyl)ethyl]nonan-2-amine
CID 43129958
1-(3-chlorophenyl)-N-propylheptan-1-amine
CID 63412076

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3-chlorophenyl)dodecan-3-ol?
The IUPAC name of 1-amino-2-(3-chlorophenyl)dodecan-3-ol (CID 65428170) is 1-amino-2-(3-chlorophenyl)dodecan-3-ol.
What is the SMILES notation for 1-amino-2-(3-chlorophenyl)dodecan-3-ol?
The canonical SMILES for 1-amino-2-(3-chlorophenyl)dodecan-3-ol is CCCCCCCCCC(O)C(CN)c1cccc(Cl)c1.
What is the InChIKey of 1-amino-2-(3-chlorophenyl)dodecan-3-ol?
The InChIKey is CMRKHXQVHUDCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClNO/c1-2-3-4-5-6-7-8-12-18(21)17(14-20)15-10-9-11-16(19)13-15/h9-11,13,17-18,21H,2-8,12,14,20H2,1H3.
What are the key properties of 1-amino-2-(3-chlorophenyl)dodecan-3-ol?
1-amino-2-(3-chlorophenyl)dodecan-3-ol has a molecular weight of 311.90 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3-chlorophenyl)dodecan-3-ol is sourced from PubChem (CID 65428170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).