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

C18H23ClN2 — CID 63553262

IUPAC3-chloro-N-methyl-N-(2-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline
SMILESCc1ccccc1N(C)c1cccc(Cl)c1CNC(C)C
InChIInChI=1S/C18H23ClN2/c1-13(2)20-12-15-16(19)9-7-11-18(15)21(4)17-10-6-5-8-14(17)3/h5-11,13,20H,12H2,1-4H3
InChIKeyLEFWLMQEACXOAG-UHFFFAOYSA-N
MW302.85 g/mol
LogP4.91
Rot. Bonds5

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

3-chloro-N-methyl-N-(2-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline (PubChem CID 63553262) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-(2-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-methyl-N-(2-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline
PubChem CID63553262
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC Name3-chloro-N-methyl-N-(2-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline
SMILESCc1ccccc1N(C)c1cccc(Cl)c1CNC(C)C
InChIInChI=1S/C18H23ClN2/c1-13(2)20-12-15-16(19)9-7-11-18(15)21(4)17-10-6-5-8-14(17)3/h5-11,13,20H,12H2,1-4H3
InChIKeyLEFWLMQEACXOAG-UHFFFAOYSA-N
XLogP4.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 54.91
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
N,N-dibutyl-3-chloro-2-[(propan-2-ylamino)methyl]aniline
CID 43281508
3-chloro-N-(cyclohexylmethyl)-N-methyl-2-[(propan-2-ylamino)methyl]aniline
CID 63553038
N,3-dimethyl-N-(2-methylphenyl)-4-[(propan-2-ylamino)methyl]aniline
CID 63552513
3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 63711397
N-[[2-chloro-6-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-2-amine
CID 114319605
3-chloro-N-ethyl-2-(methylaminomethyl)-N-(2-methylphenyl)aniline
CID 43280695
(1S)-N-[(2,6-dichlorophenyl)methyl]-1-phenylethanamine
CID 961193
1-chloro-N-[(2,6-dichlorophenyl)methyl]propan-2-amine
CID 65025739
N-[[2-[(2-chlorophenyl)methoxy]-3-methylphenyl]methyl]propan-2-amine
CID 115954081
N-[[2-chloro-6-(4-chlorophenoxy)phenyl]methyl]propan-2-amine
CID 43282977
4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylphenyl)aniline
CID 55190487

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-(2-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of 3-chloro-N-methyl-N-(2-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline (CID 63553262) is 3-chloro-N-methyl-N-(2-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for 3-chloro-N-methyl-N-(2-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for 3-chloro-N-methyl-N-(2-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline is Cc1ccccc1N(C)c1cccc(Cl)c1CNC(C)C.
What is the InChIKey of 3-chloro-N-methyl-N-(2-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline?
The InChIKey is LEFWLMQEACXOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2/c1-13(2)20-12-15-16(19)9-7-11-18(15)21(4)17-10-6-5-8-14(17)3/h5-11,13,20H,12H2,1-4H3.
What are the key properties of 3-chloro-N-methyl-N-(2-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline?
3-chloro-N-methyl-N-(2-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline has a molecular weight of 302.85 g/mol, XLogP of 4.91, 5 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-(2-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 63553262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).