N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine

C23H27NO — CID 134835752

IUPACN-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine
SMILESCOc1ccc(CNC2(C#Cc3ccccc3)CCCCCC2)cc1
InChIInChI=1S/C23H27NO/c1-25-22-13-11-21(12-14-22)19-24-23(16-7-2-3-8-17-23)18-15-20-9-5-4-6-10-20/h4-6,9-14,24H,2-3,7-8,16-17,19H2,1H3
InChIKeyMFVRSJFNEBUTAI-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.93
Rot. Bonds4

About N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine

N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine (PubChem CID 134835752) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine
PubChem CID134835752
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine
SMILESCOc1ccc(CNC2(C#Cc3ccccc3)CCCCCC2)cc1
InChIInChI=1S/C23H27NO/c1-25-22-13-11-21(12-14-22)19-24-23(16-7-2-3-8-17-23)18-15-20-9-5-4-6-10-20/h4-6,9-14,24H,2-3,7-8,16-17,19H2,1H3
InChIKeyMFVRSJFNEBUTAI-UHFFFAOYSA-N
XLogP4.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cyclopentan-1-amine
CID 134835753
1-[2-(4-ethenylphenyl)ethynyl]-N-[(4-methoxyphenyl)methyl]cyclohexan-1-amine
CID 142222323
N-benzyl-1-[(4-methoxyphenyl)methyl]cyclopropan-1-amine
CID 147734496
6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one
CID 102033872
1-[[(4-methoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 63931646
1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
CID 22660130
1-[2-(4-methoxyphenyl)ethylamino]cyclopentane-1-carbonitrile
CID 28702701
1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane
CID 166437073
N-[(4-methoxyphenyl)methyl]-1-[1-[2-(4-phenylphenyl)ethynyl]cyclopropyl]methanimine
CID 135073672
1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43396506
N-[(6-methoxynaphthalen-2-yl)methyl]-1-methylcyclopentan-1-amine
CID 61365160
1-hydroxy-N-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 140694545

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine (CID 134835752) is N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine is COc1ccc(CNC2(C#Cc3ccccc3)CCCCCC2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine?
The InChIKey is MFVRSJFNEBUTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO/c1-25-22-13-11-21(12-14-22)19-24-23(16-7-2-3-8-17-23)18-15-20-9-5-4-6-10-20/h4-6,9-14,24H,2-3,7-8,16-17,19H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine?
N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine has a molecular weight of 333.48 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine is sourced from PubChem (CID 134835752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).