2-[amino(phenyl)methyl]-N-[(1-methylcyclohex-2-en-1-yl)methyl]aniline

C21H26N2 — CID 118682382

IUPAC2-[amino(phenyl)methyl]-N-[(1-methylcyclohex-2-en-1-yl)methyl]aniline
SMILESCC1(CNc2ccccc2C(N)c2ccccc2)C=CCCC1
InChIInChI=1S/C21H26N2/c1-21(14-8-3-9-15-21)16-23-19-13-7-6-12-18(19)20(22)17-10-4-2-5-11-17/h2,4-8,10-14,20,23H,3,9,15-16,22H2,1H3
InChIKeyYSCOUTROZDBAFT-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.89
Rot. Bonds5

About 2-[amino(phenyl)methyl]-N-[(1-methylcyclohex-2-en-1-yl)methyl]aniline

2-[amino(phenyl)methyl]-N-[(1-methylcyclohex-2-en-1-yl)methyl]aniline (PubChem CID 118682382) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[amino(phenyl)methyl]-N-[(1-methylcyclohex-2-en-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-[amino(phenyl)methyl]-N-[(1-methylcyclohex-2-en-1-yl)methyl]aniline
PubChem CID118682382
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name2-[amino(phenyl)methyl]-N-[(1-methylcyclohex-2-en-1-yl)methyl]aniline
SMILESCC1(CNc2ccccc2C(N)c2ccccc2)C=CCCC1
InChIInChI=1S/C21H26N2/c1-21(14-8-3-9-15-21)16-23-19-13-7-6-12-18(19)20(22)17-10-4-2-5-11-17/h2,4-8,10-14,20,23H,3,9,15-16,22H2,1H3
InChIKeyYSCOUTROZDBAFT-UHFFFAOYSA-N
XLogP4.89
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(phenyl)methyl]-N-[(1-methylcyclohex-2-en-1-yl)methyl]aniline?
The IUPAC name of 2-[amino(phenyl)methyl]-N-[(1-methylcyclohex-2-en-1-yl)methyl]aniline (CID 118682382) is 2-[amino(phenyl)methyl]-N-[(1-methylcyclohex-2-en-1-yl)methyl]aniline.
What is the SMILES notation for 2-[amino(phenyl)methyl]-N-[(1-methylcyclohex-2-en-1-yl)methyl]aniline?
The canonical SMILES for 2-[amino(phenyl)methyl]-N-[(1-methylcyclohex-2-en-1-yl)methyl]aniline is CC1(CNc2ccccc2C(N)c2ccccc2)C=CCCC1.
What is the InChIKey of 2-[amino(phenyl)methyl]-N-[(1-methylcyclohex-2-en-1-yl)methyl]aniline?
The InChIKey is YSCOUTROZDBAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2/c1-21(14-8-3-9-15-21)16-23-19-13-7-6-12-18(19)20(22)17-10-4-2-5-11-17/h2,4-8,10-14,20,23H,3,9,15-16,22H2,1H3.
What are the key properties of 2-[amino(phenyl)methyl]-N-[(1-methylcyclohex-2-en-1-yl)methyl]aniline?
2-[amino(phenyl)methyl]-N-[(1-methylcyclohex-2-en-1-yl)methyl]aniline has a molecular weight of 306.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(phenyl)methyl]-N-[(1-methylcyclohex-2-en-1-yl)methyl]aniline is sourced from PubChem (CID 118682382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).