3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline

C16H27ClN2 — CID 43572418

IUPAC3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline
SMILESCCCC(C)N(C)c1cccc(Cl)c1CNC(C)C
InChIInChI=1S/C16H27ClN2/c1-6-8-13(4)19(5)16-10-7-9-15(17)14(16)11-18-12(2)3/h7,9-10,12-13,18H,6,8,11H2,1-5H3
InChIKeyJVLCYXOURFIRMC-UHFFFAOYSA-N
MW282.86 g/mol
LogP4.46
Rot. Bonds7

About 3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline

3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline (PubChem CID 43572418) has the molecular formula C16H27ClN2 and a molecular weight of 282.86 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline
PubChem CID43572418
Molecular FormulaC16H27ClN2
Molecular Weight282.86 g/mol
Exact Mass282.19
IUPAC Name3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline
SMILESCCCC(C)N(C)c1cccc(Cl)c1CNC(C)C
InChIInChI=1S/C16H27ClN2/c1-6-8-13(4)19(5)16-10-7-9-15(17)14(16)11-18-12(2)3/h7,9-10,12-13,18H,6,8,11H2,1-5H3
InChIKeyJVLCYXOURFIRMC-UHFFFAOYSA-N
XLogP4.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline
CID 43572356
N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline
CID 43281508
3-chloro-N-methyl-N-(2-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline
CID 63553262
3-chloro-N-(cyclohexylmethyl)-N-methyl-2-[(propan-2-ylamino)methyl]aniline
CID 63553038
3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 63711397
3-chloro-N-methyl-2-(methylaminomethyl)-N-pentan-3-ylaniline
CID 43571403
1-chloro-N-[(2,6-dichlorophenyl)methyl]propan-2-amine
CID 65025739
N-[[2-chloro-6-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-2-amine
CID 114319605
3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine
CID 82115193
N-[(2-chloro-6-fluorophenyl)methyl]heptan-4-amine
CID 146174762
(1S)-N-[(2,6-dichlorophenyl)methyl]-1-phenylethanamine
CID 961193
N-[[2-chloro-6-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 113276725

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of 3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline (CID 43572418) is 3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for 3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for 3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline is CCCC(C)N(C)c1cccc(Cl)c1CNC(C)C.
What is the InChIKey of 3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline?
The InChIKey is JVLCYXOURFIRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2/c1-6-8-13(4)19(5)16-10-7-9-15(17)14(16)11-18-12(2)3/h7,9-10,12-13,18H,6,8,11H2,1-5H3.
What are the key properties of 3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline?
3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline has a molecular weight of 282.86 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 43572418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).