N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline

C18H31ClN2 — CID 63532224

IUPACN,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline
SMILESCCCCN(CCCC)c1ccc(C(C)NCC)cc1Cl
InChIInChI=1S/C18H31ClN2/c1-5-8-12-21(13-9-6-2)18-11-10-16(14-17(18)19)15(4)20-7-3/h10-11,14-15,20H,5-9,12-13H2,1-4H3
InChIKeyOZAPVEFFGDNEQH-UHFFFAOYSA-N
MW310.91 g/mol
LogP5.42
Rot. Bonds10

About N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline

N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline (PubChem CID 63532224) has the molecular formula C18H31ClN2 and a molecular weight of 310.91 g/mol. Its IUPAC name is N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline
PubChem CID63532224
Molecular FormulaC18H31ClN2
Molecular Weight310.91 g/mol
Exact Mass310.22
IUPAC NameN,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline
SMILESCCCCN(CCCC)c1ccc(C(C)NCC)cc1Cl
InChIInChI=1S/C18H31ClN2/c1-5-8-12-21(13-9-6-2)18-11-10-16(14-17(18)19)15(4)20-7-3/h10-11,14-15,20H,5-9,12-13H2,1-4H3
InChIKeyOZAPVEFFGDNEQH-UHFFFAOYSA-N
XLogP5.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.91
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-(1-aminoethyl)-N,N-dibutyl-2-chloroaniline
CID 63532066
2-chloro-4-[1-(ethylamino)ethyl]-N-propan-2-yl-N-propylaniline
CID 63533725
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-pentan-3-ylaniline
CID 63533729
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 55225305
2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline
CID 63533449
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112660620
2-bromo-4-[1-(ethylamino)ethyl]-N,N-dipropylaniline
CID 63532672
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(4-methylphenyl)aniline
CID 63534015
2-chloro-N-(cyclobutylmethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline
CID 107399202
N-butyl-N-ethyl-4-[1-(ethylamino)ethyl]aniline
CID 43284157
2-chloro-N-cyclopentyl-N-ethyl-4-[1-(ethylamino)ethyl]aniline
CID 63533268
(1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol
CID 55184297

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline?
The IUPAC name of N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline (CID 63532224) is N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline.
What is the SMILES notation for N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline?
The canonical SMILES for N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline is CCCCN(CCCC)c1ccc(C(C)NCC)cc1Cl.
What is the InChIKey of N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline?
The InChIKey is OZAPVEFFGDNEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2/c1-5-8-12-21(13-9-6-2)18-11-10-16(14-17(18)19)15(4)20-7-3/h10-11,14-15,20H,5-9,12-13H2,1-4H3.
What are the key properties of N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline?
N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline has a molecular weight of 310.91 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline is sourced from PubChem (CID 63532224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).