N-[2-(3,4-dichlorophenyl)propan-2-yl]dodecan-1-amine;hydrochloride

C21H36Cl3N — CID 173462938

IUPACN-[2-(3,4-dichlorophenyl)propan-2-yl]dodecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCNC(C)(C)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C21H35Cl2N.ClH/c1-4-5-6-7-8-9-10-11-12-13-16-24-21(2,3)18-14-15-19(22)20(23)17-18;/h14-15,17,24H,4-13,16H2,1-3H3;1H
InChIKeyLNSIPWVHHAMXQU-UHFFFAOYSA-N
MW408.89 g/mol
LogP8.16
Rot. Bonds13

About N-[2-(3,4-dichlorophenyl)propan-2-yl]dodecan-1-amine;hydrochloride

N-[2-(3,4-dichlorophenyl)propan-2-yl]dodecan-1-amine;hydrochloride (PubChem CID 173462938) has the molecular formula C21H36Cl3N and a molecular weight of 408.89 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)propan-2-yl]dodecan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)propan-2-yl]dodecan-1-amine;hydrochloride
PubChem CID173462938
Molecular FormulaC21H36Cl3N
Molecular Weight408.89 g/mol
Exact Mass407.19
IUPAC NameN-[2-(3,4-dichlorophenyl)propan-2-yl]dodecan-1-amine;hydrochloride
SMILESCCCCCCCCCCCCNC(C)(C)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C21H35Cl2N.ClH/c1-4-5-6-7-8-9-10-11-12-13-16-24-21(2,3)18-14-15-19(22)20(23)17-18;/h14-15,17,24H,4-13,16H2,1-3H3;1H
InChIKeyLNSIPWVHHAMXQU-UHFFFAOYSA-N
XLogP8.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 58.16
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

N-(2-phenylpropan-2-yl)dodecan-1-amine
CID 18319434
2-(3,4-dichlorophenyl)-2-(propylamino)propan-1-ol
CID 61056180
5-[2-(4-chlorophenyl)propan-2-ylamino]pentan-1-ol
CID 111496341
2-[[2-[2-(3,4-dichlorophenyl)propan-2-ylamino]acetyl]amino]acetic acid;hydrochloride
CID 91647853
N-tert-butyltetradecan-1-amine;hydrochloride
CID 173037604
N-tert-butyl-2-(3,4-dichlorophenyl)-2-ethylbutan-1-amine
CID 63510234
(2S)-2-(3,4-dichlorophenyl)butan-2-ol
CID 94471655
N-[2-(3,4-dichlorophenyl)-2,2-difluoroethyl]propan-1-amine
CID 83108459
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
N-tert-butylnonadecan-1-amine
CID 87846739
N-(1,1-diphenylethyl)pentan-1-amine
CID 67665508
3-chloro-N-dodecyl-4-methylaniline
CID 63487569

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)propan-2-yl]dodecan-1-amine;hydrochloride?
The IUPAC name of N-[2-(3,4-dichlorophenyl)propan-2-yl]dodecan-1-amine;hydrochloride (CID 173462938) is N-[2-(3,4-dichlorophenyl)propan-2-yl]dodecan-1-amine;hydrochloride.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)propan-2-yl]dodecan-1-amine;hydrochloride?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)propan-2-yl]dodecan-1-amine;hydrochloride is CCCCCCCCCCCCNC(C)(C)c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)propan-2-yl]dodecan-1-amine;hydrochloride?
The InChIKey is LNSIPWVHHAMXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35Cl2N.ClH/c1-4-5-6-7-8-9-10-11-12-13-16-24-21(2,3)18-14-15-19(22)20(23)17-18;/h14-15,17,24H,4-13,16H2,1-3H3;1H.
What are the key properties of N-[2-(3,4-dichlorophenyl)propan-2-yl]dodecan-1-amine;hydrochloride?
N-[2-(3,4-dichlorophenyl)propan-2-yl]dodecan-1-amine;hydrochloride has a molecular weight of 408.89 g/mol, XLogP of 8.16, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)propan-2-yl]dodecan-1-amine;hydrochloride is sourced from PubChem (CID 173462938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).