9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C19H23NO — CID 43768778

IUPAC9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc(CNC2CCCOc3c(C)cccc32)c1
InChIInChI=1S/C19H23NO/c1-14-6-3-8-16(12-14)13-20-18-10-5-11-21-19-15(2)7-4-9-17(18)19/h3-4,6-9,12,18,20H,5,10-11,13H2,1-2H3
InChIKeyYZCNDIXRADBMGE-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.31
Rot. Bonds3

About 9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43768778) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43768778
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc(CNC2CCCOc3c(C)cccc32)c1
InChIInChI=1S/C19H23NO/c1-14-6-3-8-16(12-14)13-20-18-10-5-11-21-19-15(2)7-4-9-17(18)19/h3-4,6-9,12,18,20H,5,10-11,13H2,1-2H3
InChIKeyYZCNDIXRADBMGE-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43763270
N-(furan-3-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115711452
9-methyl-N-[(2-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 60912773
N-(cyclopentylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775582
N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
CID 60888767
N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43759380
N-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115728667
9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63822737
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid
CID 43774861
4-methyl-N-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115418179
9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43765820
N-[2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethyl]acetamide
CID 43770391

Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43768778) is 9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cccc(CNC2CCCOc3c(C)cccc32)c1.
What is the InChIKey of 9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is YZCNDIXRADBMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-14-6-3-8-16(12-14)13-20-18-10-5-11-21-19-15(2)7-4-9-17(18)19/h3-4,6-9,12,18,20H,5,10-11,13H2,1-2H3.
What are the key properties of 9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 281.40 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43768778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).