1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate

C20H37NO — CID 173447782

IUPAC1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate
SMILESCCCCCCCCCCCC(N)c1cccc(C)c1C.O
InChIInChI=1S/C20H35N.H2O/c1-4-5-6-7-8-9-10-11-12-16-20(21)19-15-13-14-17(2)18(19)3;/h13-15,20H,4-12,16,21H2,1-3H3;1H2
InChIKeyKLTUXGZWDFZRDQ-UHFFFAOYSA-N
MW307.52 g/mol
LogP5.40
Rot. Bonds11

About 1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate

1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate (PubChem CID 173447782) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate
PubChem CID173447782
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate
SMILESCCCCCCCCCCCC(N)c1cccc(C)c1C.O
InChIInChI=1S/C20H35N.H2O/c1-4-5-6-7-8-9-10-11-12-16-20(21)19-15-13-14-17(2)18(19)3;/h13-15,20H,4-12,16,21H2,1-3H3;1H2
InChIKeyKLTUXGZWDFZRDQ-UHFFFAOYSA-N
XLogP5.40
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2,3-dimethylphenyl)hexan-1-amine
CID 171202560
1-(2-methylphenyl)nonan-1-amine
CID 63412316
1-(2-iodo-3-methylphenyl)octan-1-amine
CID 114030076
1-(3-bromo-2-methylphenyl)octan-1-amine
CID 115832299
1-(3-chloro-2-methylphenyl)decan-1-amine
CID 107102158
1-(2,3-dimethylphenyl)oct-7-en-1-amine
CID 107011723
1-(2,3-dimethylphenyl)octan-1-ol
CID 63900365
(1R)-1-(2,3-dimethylphenyl)propane-1,3-diamine
CID 130869283
1-(2,3-dimethylphenyl)heptylhydrazine
CID 105293889
(1S)-1-(2,3-dimethylphenyl)propane-1,3-diamine;hydrochloride
CID 171222107
1-(2,3-dimethylphenyl)-5,5,5-trifluoropentan-1-amine
CID 105024239
1-(2,3-diethylphenyl)dodecan-1-amine;hydrate
CID 173447961

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate?
The IUPAC name of 1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate (CID 173447782) is 1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate.
What is the SMILES notation for 1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate?
The canonical SMILES for 1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate is CCCCCCCCCCCC(N)c1cccc(C)c1C.O.
What is the InChIKey of 1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate?
The InChIKey is KLTUXGZWDFZRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N.H2O/c1-4-5-6-7-8-9-10-11-12-16-20(21)19-15-13-14-17(2)18(19)3;/h13-15,20H,4-12,16,21H2,1-3H3;1H2.
What are the key properties of 1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate?
1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate has a molecular weight of 307.52 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate is sourced from PubChem (CID 173447782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).