N,N-diethyl-2-nonadecylaniline;hydrochloride

C29H54ClN — CID 175368767

IUPACN,N-diethyl-2-nonadecylaniline;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCc1ccccc1N(CC)CC.Cl
InChIInChI=1S/C29H53N.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-26-23-24-27-29(28)30(5-2)6-3;/h23-24,26-27H,4-22,25H2,1-3H3;1H
InChIKeyRSXSHLHTODMTIZ-UHFFFAOYSA-N
MW452.21 g/mol
LogP10.15
Rot. Bonds21

About N,N-diethyl-2-nonadecylaniline;hydrochloride

N,N-diethyl-2-nonadecylaniline;hydrochloride (PubChem CID 175368767) has the molecular formula C29H54ClN and a molecular weight of 452.21 g/mol. Its IUPAC name is N,N-diethyl-2-nonadecylaniline;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-2-nonadecylaniline;hydrochloride
PubChem CID175368767
Molecular FormulaC29H54ClN
Molecular Weight452.21 g/mol
Exact Mass451.39
IUPAC NameN,N-diethyl-2-nonadecylaniline;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCc1ccccc1N(CC)CC.Cl
InChIInChI=1S/C29H53N.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-26-23-24-27-29(28)30(5-2)6-3;/h23-24,26-27H,4-22,25H2,1-3H3;1H
InChIKeyRSXSHLHTODMTIZ-UHFFFAOYSA-N
XLogP10.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.21
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-pentadecylaniline;hydrochloride
CID 174968496
N,N-diethyl-2-heptadecylaniline
CID 175210337
N,N-diethyl-2-tetradecylaniline
CID 174968548
N,N-diethyl-2-octylaniline;hydrobromide
CID 175207974
N,N-dimethyl-2-nonadecylaniline;hydrochloride
CID 175204059
2-heptadecyl-N,N-dimethylaniline;hydrochloride
CID 175215390
2-heptyl-N,N-dimethylaniline
CID 69464807
2-dodecyl-N,N-dimethylaniline;hydrobromide
CID 175216326
N,N-dimethyl-2-octadecylaniline;hydrobromide
CID 175213757
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-nonadecylaniline;hydrochloride?
The IUPAC name of N,N-diethyl-2-nonadecylaniline;hydrochloride (CID 175368767) is N,N-diethyl-2-nonadecylaniline;hydrochloride.
What is the SMILES notation for N,N-diethyl-2-nonadecylaniline;hydrochloride?
The canonical SMILES for N,N-diethyl-2-nonadecylaniline;hydrochloride is CCCCCCCCCCCCCCCCCCCc1ccccc1N(CC)CC.Cl.
What is the InChIKey of N,N-diethyl-2-nonadecylaniline;hydrochloride?
The InChIKey is RSXSHLHTODMTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-26-23-24-27-29(28)30(5-2)6-3;/h23-24,26-27H,4-22,25H2,1-3H3;1H.
What are the key properties of N,N-diethyl-2-nonadecylaniline;hydrochloride?
N,N-diethyl-2-nonadecylaniline;hydrochloride has a molecular weight of 452.21 g/mol, XLogP of 10.15, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-nonadecylaniline;hydrochloride is sourced from PubChem (CID 175368767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).