N-[(2-amino-5-methylphenyl)methyl]-4-methylcycloheptan-1-amine

C16H26N2 — CID 114100496

IUPACN-[(2-amino-5-methylphenyl)methyl]-4-methylcycloheptan-1-amine
SMILESCc1ccc(N)c(CNC2CCCC(C)CC2)c1
InChIInChI=1S/C16H26N2/c1-12-4-3-5-15(8-6-12)18-11-14-10-13(2)7-9-16(14)17/h7,9-10,12,15,18H,3-6,8,11,17H2,1-2H3
InChIKeyJMFLDSRMHYLRAU-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.64
Rot. Bonds3

About N-[(2-amino-5-methylphenyl)methyl]-4-methylcycloheptan-1-amine

N-[(2-amino-5-methylphenyl)methyl]-4-methylcycloheptan-1-amine (PubChem CID 114100496) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is N-[(2-amino-5-methylphenyl)methyl]-4-methylcycloheptan-1-amine.

Molecular Properties

Compound NameN-[(2-amino-5-methylphenyl)methyl]-4-methylcycloheptan-1-amine
PubChem CID114100496
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC NameN-[(2-amino-5-methylphenyl)methyl]-4-methylcycloheptan-1-amine
SMILESCc1ccc(N)c(CNC2CCCC(C)CC2)c1
InChIInChI=1S/C16H26N2/c1-12-4-3-5-15(8-6-12)18-11-14-10-13(2)7-9-16(14)17/h7,9-10,12,15,18H,3-6,8,11,17H2,1-2H3
InChIKeyJMFLDSRMHYLRAU-UHFFFAOYSA-N
XLogP3.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-methylphenyl)-N-[(1R,3R)-3-methylcyclohexyl]acetamide
CID 99991856
4-methyl-N-[(5-methyl-2-pyridinyl)methyl]cycloheptan-1-amine
CID 102795078
N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
CID 106862588
2-methyl-6-[[(4-methylcycloheptyl)amino]methyl]phenol
CID 102809836
N-[(5-bromo-2-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65079881
N-[(5-methyl-2-propoxyphenyl)methyl]cyclopropanamine
CID 63326809
4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cycloheptan-1-amine
CID 65079880
4-methyl-N-[(5-methylthiophen-2-yl)methyl]cycloheptan-1-amine
CID 65080142
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcycloheptan-1-amine
CID 112668528
N-[[2-(cyclopentylmethoxy)-5-methylphenyl]methyl]cyclopropanamine
CID 55204741
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylcycloheptan-1-amine
CID 102795070
N-[(4-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65081377

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-5-methylphenyl)methyl]-4-methylcycloheptan-1-amine?
The IUPAC name of N-[(2-amino-5-methylphenyl)methyl]-4-methylcycloheptan-1-amine (CID 114100496) is N-[(2-amino-5-methylphenyl)methyl]-4-methylcycloheptan-1-amine.
What is the SMILES notation for N-[(2-amino-5-methylphenyl)methyl]-4-methylcycloheptan-1-amine?
The canonical SMILES for N-[(2-amino-5-methylphenyl)methyl]-4-methylcycloheptan-1-amine is Cc1ccc(N)c(CNC2CCCC(C)CC2)c1.
What is the InChIKey of N-[(2-amino-5-methylphenyl)methyl]-4-methylcycloheptan-1-amine?
The InChIKey is JMFLDSRMHYLRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-12-4-3-5-15(8-6-12)18-11-14-10-13(2)7-9-16(14)17/h7,9-10,12,15,18H,3-6,8,11,17H2,1-2H3.
What are the key properties of N-[(2-amino-5-methylphenyl)methyl]-4-methylcycloheptan-1-amine?
N-[(2-amino-5-methylphenyl)methyl]-4-methylcycloheptan-1-amine has a molecular weight of 246.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-5-methylphenyl)methyl]-4-methylcycloheptan-1-amine is sourced from PubChem (CID 114100496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).