N-(1-chlorobutyl)-4-dodecylaniline

C22H38ClN — CID 141225879

IUPACN-(1-chlorobutyl)-4-dodecylaniline
SMILESCCCCCCCCCCCCc1ccc(NC(Cl)CCC)cc1
InChIInChI=1S/C22H38ClN/c1-3-5-6-7-8-9-10-11-12-13-15-20-16-18-21(19-17-20)24-22(23)14-4-2/h16-19,22,24H,3-15H2,1-2H3
InChIKeyFERQYGCKJFOMME-UHFFFAOYSA-N
MW352.01 g/mol
LogP7.93
Rot. Bonds15

About N-(1-chlorobutyl)-4-dodecylaniline

N-(1-chlorobutyl)-4-dodecylaniline (PubChem CID 141225879) has the molecular formula C22H38ClN and a molecular weight of 352.01 g/mol. Its IUPAC name is N-(1-chlorobutyl)-4-dodecylaniline.

Molecular Properties

Compound NameN-(1-chlorobutyl)-4-dodecylaniline
PubChem CID141225879
Molecular FormulaC22H38ClN
Molecular Weight352.01 g/mol
Exact Mass351.27
IUPAC NameN-(1-chlorobutyl)-4-dodecylaniline
SMILESCCCCCCCCCCCCc1ccc(NC(Cl)CCC)cc1
InChIInChI=1S/C22H38ClN/c1-3-5-6-7-8-9-10-11-12-13-15-20-16-18-21(19-17-20)24-22(23)14-4-2/h16-19,22,24H,3-15H2,1-2H3
InChIKeyFERQYGCKJFOMME-UHFFFAOYSA-N
XLogP7.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.01
LogP ≤ 57.93
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'}

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Related Compounds

N-heptan-4-yl-4-pentylaniline
CID 63421629
N-methyl-4-nonadecylaniline
CID 175903606
4-hexadecyl-N-methylaniline
CID 22361119
N-(3-methylpentan-2-yl)-4-pentylaniline
CID 43103147
1-butyl-4-nonylbenzene
CID 59545302
[(4-heptylanilino)-phosphonomethyl]phosphonic acid
CID 5277463
N-ethyl-4-nonylaniline
CID 154108619
4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline
CID 102049508
3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid
CID 141171182
1-chloro-3-(4-heptylanilino)propan-2-ol
CID 168640950
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503

Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobutyl)-4-dodecylaniline?
The IUPAC name of N-(1-chlorobutyl)-4-dodecylaniline (CID 141225879) is N-(1-chlorobutyl)-4-dodecylaniline.
What is the SMILES notation for N-(1-chlorobutyl)-4-dodecylaniline?
The canonical SMILES for N-(1-chlorobutyl)-4-dodecylaniline is CCCCCCCCCCCCc1ccc(NC(Cl)CCC)cc1.
What is the InChIKey of N-(1-chlorobutyl)-4-dodecylaniline?
The InChIKey is FERQYGCKJFOMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38ClN/c1-3-5-6-7-8-9-10-11-12-13-15-20-16-18-21(19-17-20)24-22(23)14-4-2/h16-19,22,24H,3-15H2,1-2H3.
What are the key properties of N-(1-chlorobutyl)-4-dodecylaniline?
N-(1-chlorobutyl)-4-dodecylaniline has a molecular weight of 352.01 g/mol, XLogP of 7.93, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutyl)-4-dodecylaniline is sourced from PubChem (CID 141225879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).