1-[(1-chloro-12-methyltridecyl)amino]propan-2-ol;hydrochloride

C17H37Cl2NO — CID 173171571

IUPAC1-[(1-chloro-12-methyltridecyl)amino]propan-2-ol;hydrochloride
SMILESCC(C)CCCCCCCCCCC(Cl)NCC(C)O.Cl
InChIInChI=1S/C17H36ClNO.ClH/c1-15(2)12-10-8-6-4-5-7-9-11-13-17(18)19-14-16(3)20;/h15-17,19-20H,4-14H2,1-3H3;1H
InChIKeyZJEHLRPDLSXZSQ-UHFFFAOYSA-N
MW342.40 g/mol
LogP5.50
Rot. Bonds14

About 1-[(1-chloro-12-methyltridecyl)amino]propan-2-ol;hydrochloride

1-[(1-chloro-12-methyltridecyl)amino]propan-2-ol;hydrochloride (PubChem CID 173171571) has the molecular formula C17H37Cl2NO and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[(1-chloro-12-methyltridecyl)amino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[(1-chloro-12-methyltridecyl)amino]propan-2-ol;hydrochloride
PubChem CID173171571
Molecular FormulaC17H37Cl2NO
Molecular Weight342.40 g/mol
Exact Mass341.23
IUPAC Name1-[(1-chloro-12-methyltridecyl)amino]propan-2-ol;hydrochloride
SMILESCC(C)CCCCCCCCCCC(Cl)NCC(C)O.Cl
InChIInChI=1S/C17H36ClNO.ClH/c1-15(2)12-10-8-6-4-5-7-9-11-13-17(18)19-14-16(3)20;/h15-17,19-20H,4-14H2,1-3H3;1H
InChIKeyZJEHLRPDLSXZSQ-UHFFFAOYSA-N
XLogP5.50
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(dichloromethylamino)propan-2-ol
CID 57172655
1-(2,8-dimethylnonylamino)propan-2-ol
CID 21150228
(2R)-1-[[(2S)-5-methylhexan-2-yl]amino]propan-2-ol
CID 93081921
2-(6-methylheptylamino)ethane-1,1-diol
CID 175199502
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
(2R)-1-(nonadecan-10-ylamino)propan-2-ol
CID 98515290
2-chloro-9-methyldecane
CID 174557182
1-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 21493190
CID 6335748
CID 6335748
2-(2-hydroxypropylamino)octan-1-ol
CID 86053994
hydroxylamine;2-methylnonadecane
CID 87902402

Frequently Asked Questions

What is the IUPAC name of 1-[(1-chloro-12-methyltridecyl)amino]propan-2-ol;hydrochloride?
The IUPAC name of 1-[(1-chloro-12-methyltridecyl)amino]propan-2-ol;hydrochloride (CID 173171571) is 1-[(1-chloro-12-methyltridecyl)amino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[(1-chloro-12-methyltridecyl)amino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[(1-chloro-12-methyltridecyl)amino]propan-2-ol;hydrochloride is CC(C)CCCCCCCCCCC(Cl)NCC(C)O.Cl.
What is the InChIKey of 1-[(1-chloro-12-methyltridecyl)amino]propan-2-ol;hydrochloride?
The InChIKey is ZJEHLRPDLSXZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36ClNO.ClH/c1-15(2)12-10-8-6-4-5-7-9-11-13-17(18)19-14-16(3)20;/h15-17,19-20H,4-14H2,1-3H3;1H.
What are the key properties of 1-[(1-chloro-12-methyltridecyl)amino]propan-2-ol;hydrochloride?
1-[(1-chloro-12-methyltridecyl)amino]propan-2-ol;hydrochloride has a molecular weight of 342.40 g/mol, XLogP of 5.50, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-chloro-12-methyltridecyl)amino]propan-2-ol;hydrochloride is sourced from PubChem (CID 173171571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).