N-(1,1-dichloro-2-phenylethyl)dodecan-1-amine;hydrochloride

C20H34Cl3N — CID 173441859

IUPACN-(1,1-dichloro-2-phenylethyl)dodecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCNC(Cl)(Cl)Cc1ccccc1.Cl
InChIInChI=1S/C20H33Cl2N.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-23-20(21,22)18-19-15-12-11-13-16-19;/h11-13,15-16,23H,2-10,14,17-18H2,1H3;1H
InChIKeyWISYCAOXGWRIIF-UHFFFAOYSA-N
MW394.86 g/mol
LogP7.29
Rot. Bonds14

About N-(1,1-dichloro-2-phenylethyl)dodecan-1-amine;hydrochloride

N-(1,1-dichloro-2-phenylethyl)dodecan-1-amine;hydrochloride (PubChem CID 173441859) has the molecular formula C20H34Cl3N and a molecular weight of 394.86 g/mol. Its IUPAC name is N-(1,1-dichloro-2-phenylethyl)dodecan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(1,1-dichloro-2-phenylethyl)dodecan-1-amine;hydrochloride
PubChem CID173441859
Molecular FormulaC20H34Cl3N
Molecular Weight394.86 g/mol
Exact Mass393.18
IUPAC NameN-(1,1-dichloro-2-phenylethyl)dodecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCNC(Cl)(Cl)Cc1ccccc1.Cl
InChIInChI=1S/C20H33Cl2N.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-23-20(21,22)18-19-15-12-11-13-16-19;/h11-13,15-16,23H,2-10,14,17-18H2,1H3;1H
InChIKeyWISYCAOXGWRIIF-UHFFFAOYSA-N
XLogP7.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.86
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

Analyze N-(1,1-dichloro-2-phenylethyl)dodecan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride
CID 174782012
N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine
CID 19865267
(2-chloro-2-nonyldodecyl)benzene
CID 142488701
N-(2-methyl-4-phenylbutan-2-yl)hexan-1-amine
CID 113472369
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
N-(2-phenylpropan-2-yl)dodecan-1-amine
CID 18319434
N-(1,1-diphenylethyl)pentan-1-amine
CID 67665508
11-phenyl-N-undecylundecan-1-amine
CID 175593224
N-(4-phenylbutyl)hexan-1-amine
CID 54151992
N-(2-phenylethyl)undecan-1-amine
CID 141108004
N-(3-phenylpropyl)undecan-1-amine
CID 10469447
dichlorophosphane;octylbenzene
CID 173449895

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dichloro-2-phenylethyl)dodecan-1-amine;hydrochloride?
The IUPAC name of N-(1,1-dichloro-2-phenylethyl)dodecan-1-amine;hydrochloride (CID 173441859) is N-(1,1-dichloro-2-phenylethyl)dodecan-1-amine;hydrochloride.
What is the SMILES notation for N-(1,1-dichloro-2-phenylethyl)dodecan-1-amine;hydrochloride?
The canonical SMILES for N-(1,1-dichloro-2-phenylethyl)dodecan-1-amine;hydrochloride is CCCCCCCCCCCCNC(Cl)(Cl)Cc1ccccc1.Cl.
What is the InChIKey of N-(1,1-dichloro-2-phenylethyl)dodecan-1-amine;hydrochloride?
The InChIKey is WISYCAOXGWRIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33Cl2N.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-23-20(21,22)18-19-15-12-11-13-16-19;/h11-13,15-16,23H,2-10,14,17-18H2,1H3;1H.
What are the key properties of N-(1,1-dichloro-2-phenylethyl)dodecan-1-amine;hydrochloride?
N-(1,1-dichloro-2-phenylethyl)dodecan-1-amine;hydrochloride has a molecular weight of 394.86 g/mol, XLogP of 7.29, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dichloro-2-phenylethyl)dodecan-1-amine;hydrochloride is sourced from PubChem (CID 173441859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).