N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline

C18H20ClNO — CID 63477376

IUPACN-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline
SMILESCOc1ccc(NC(c2ccc(Cl)cc2)C2CC2)c(C)c1
InChIInChI=1S/C18H20ClNO/c1-12-11-16(21-2)9-10-17(12)20-18(13-3-4-13)14-5-7-15(19)8-6-14/h5-11,13,18,20H,3-4H2,1-2H3
InChIKeyQEXOZFRRLKOFFE-UHFFFAOYSA-N
MW301.82 g/mol
LogP5.22
Rot. Bonds5

About N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline

N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline (PubChem CID 63477376) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline
PubChem CID63477376
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC NameN-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline
SMILESCOc1ccc(NC(c2ccc(Cl)cc2)C2CC2)c(C)c1
InChIInChI=1S/C18H20ClNO/c1-12-11-16(21-2)9-10-17(12)20-18(13-3-4-13)14-5-7-15(19)8-6-14/h5-11,13,18,20H,3-4H2,1-2H3
InChIKeyQEXOZFRRLKOFFE-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.82
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-methylaniline
CID 43755230
2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline
CID 81267879
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline
CID 63453951
N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-dimethylaniline
CID 43765901
N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline
CID 103584657
N-[(4-chlorophenyl)-cyclopropylmethyl]-5-fluoro-2-methylaniline
CID 43764120
5-bromo-N-[(4-chlorophenyl)-cyclopropylmethyl]-2-methoxyaniline
CID 63454650
2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline
CID 43780879
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43763348
N-[cyclopropyl-(4-methoxyphenyl)methyl]-3,5-dimethylaniline
CID 43764004
N-[(4-chlorophenyl)-cyclopropylmethyl]-3,5-dimethylaniline
CID 43764005
3-chloro-N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methylaniline
CID 43757413

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline?
The IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline (CID 63477376) is N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline.
What is the SMILES notation for N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline?
The canonical SMILES for N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline is COc1ccc(NC(c2ccc(Cl)cc2)C2CC2)c(C)c1.
What is the InChIKey of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline?
The InChIKey is QEXOZFRRLKOFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-12-11-16(21-2)9-10-17(12)20-18(13-3-4-13)14-5-7-15(19)8-6-14/h5-11,13,18,20H,3-4H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline?
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline has a molecular weight of 301.82 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline is sourced from PubChem (CID 63477376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).