2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline

C18H21ClN2 — CID 106864211

IUPAC2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline
SMILESCc1ccc(CN(Cc2ccccc2N)C2CC2)c(Cl)c1
InChIInChI=1S/C18H21ClN2/c1-13-6-7-14(17(19)10-13)11-21(16-8-9-16)12-15-4-2-3-5-18(15)20/h2-7,10,16H,8-9,11-12,20H2,1H3
InChIKeySNDVSXIWTLOFTN-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.40
Rot. Bonds5

About 2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline

2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline (PubChem CID 106864211) has the molecular formula C18H21ClN2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline.

Molecular Properties

Compound Name2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline
PubChem CID106864211
Molecular FormulaC18H21ClN2
Molecular Weight300.83 g/mol
Exact Mass300.14
IUPAC Name2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline
SMILESCc1ccc(CN(Cc2ccccc2N)C2CC2)c(Cl)c1
InChIInChI=1S/C18H21ClN2/c1-13-6-7-14(17(19)10-13)11-21(16-8-9-16)12-15-4-2-3-5-18(15)20/h2-7,10,16H,8-9,11-12,20H2,1H3
InChIKeySNDVSXIWTLOFTN-UHFFFAOYSA-N
XLogP4.40
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[benzyl(cyclopropyl)amino]methyl]aniline
CID 43460969
N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
CID 106869935
3-[(2-chloro-4-methylphenyl)methyl-cyclobutylamino]propan-1-ol
CID 106869320
N-[(2-chloro-4-methylphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106865751
2-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
CID 43460982
N-[(2-chloro-4-methylphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106865765
2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline
CID 104798300
2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 43460960
2-[[cyclopropyl(3-fluoropropyl)amino]methyl]aniline
CID 81105780
N-[(2-aminophenyl)methyl]-2-chloro-N,4-dimethylbenzamide
CID 106860369
1-[(2-chloro-4-methylphenyl)methyl]-1-methylhydrazine
CID 142181266
2-[[cyclopropyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]aniline
CID 112589927

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline?
The IUPAC name of 2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline (CID 106864211) is 2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline.
What is the SMILES notation for 2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline?
The canonical SMILES for 2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline is Cc1ccc(CN(Cc2ccccc2N)C2CC2)c(Cl)c1.
What is the InChIKey of 2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline?
The InChIKey is SNDVSXIWTLOFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2/c1-13-6-7-14(17(19)10-13)11-21(16-8-9-16)12-15-4-2-3-5-18(15)20/h2-7,10,16H,8-9,11-12,20H2,1H3.
What are the key properties of 2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline?
2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline has a molecular weight of 300.83 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline is sourced from PubChem (CID 106864211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).