N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline

C18H31ClN2 — CID 43281508

IUPACN,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline
SMILESCCCCN(CCCC)c1cccc(Cl)c1CNC(C)C
InChIInChI=1S/C18H31ClN2/c1-5-7-12-21(13-8-6-2)18-11-9-10-17(19)16(18)14-20-15(3)4/h9-11,15,20H,5-8,12-14H2,1-4H3
InChIKeyFEXNQRIZGZADSD-UHFFFAOYSA-N
MW310.91 g/mol
LogP5.24
Rot. Bonds10

About N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline

N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline (PubChem CID 43281508) has the molecular formula C18H31ClN2 and a molecular weight of 310.91 g/mol. Its IUPAC name is N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline
PubChem CID43281508
Molecular FormulaC18H31ClN2
Molecular Weight310.91 g/mol
Exact Mass310.22
IUPAC NameN,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline
SMILESCCCCN(CCCC)c1cccc(Cl)c1CNC(C)C
InChIInChI=1S/C18H31ClN2/c1-5-7-12-21(13-8-6-2)18-11-9-10-17(19)16(18)14-20-15(3)4/h9-11,15,20H,5-8,12-14H2,1-4H3
InChIKeyFEXNQRIZGZADSD-UHFFFAOYSA-N
XLogP5.24
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 ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline
CID 43572418
3-chloro-2-(chloromethyl)-N,N-dipropylaniline
CID 28946264
3-chloro-N-methyl-N-(2-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline
CID 63553262
N-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 63058912
3-chloro-N-(cyclohexylmethyl)-N-methyl-2-[(propan-2-ylamino)methyl]aniline
CID 63553038
N,N-dibutyl-5-chloro-6-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 63489625
N'-[2-(2-aminopropyl)-3-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 63816000
2-chloro-N,N-dihexylaniline
CID 139723528
3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 63711397
1-chloro-N-[(2,6-dichlorophenyl)methyl]propan-2-amine
CID 65025739
N,N-dibutyl-4-[(propan-2-ylamino)methyl]pyridin-3-amine
CID 105072837
2-[3-chloro-N-ethyl-2-[(2-methylpropylamino)methyl]anilino]ethanol
CID 63059873

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline (CID 43281508) is N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline is CCCCN(CCCC)c1cccc(Cl)c1CNC(C)C.
What is the InChIKey of N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline?
The InChIKey is FEXNQRIZGZADSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2/c1-5-7-12-21(13-8-6-2)18-11-9-10-17(19)16(18)14-20-15(3)4/h9-11,15,20H,5-8,12-14H2,1-4H3.
What are the key properties of N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline?
N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline has a molecular weight of 310.91 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 43281508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).