N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine

C17H27NO3 — CID 787242

IUPACN-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine
SMILESCOc1cc(OC)c(OC)cc1CNC1CCCCCC1
InChIInChI=1S/C17H27NO3/c1-19-15-11-17(21-3)16(20-2)10-13(15)12-18-14-8-6-4-5-7-9-14/h10-11,14,18H,4-9,12H2,1-3H3
InChIKeyXMPQULBLBNXUGO-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.52
Rot. Bonds6

About N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine

N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine (PubChem CID 787242) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine
PubChem CID787242
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC NameN-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine
SMILESCOc1cc(OC)c(OC)cc1CNC1CCCCCC1
InChIInChI=1S/C17H27NO3/c1-19-15-11-17(21-3)16(20-2)10-13(15)12-18-14-8-6-4-5-7-9-14/h10-11,14,18H,4-9,12H2,1-3H3
InChIKeyXMPQULBLBNXUGO-UHFFFAOYSA-N
XLogP3.52
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine;hydrobromide
CID 75531363
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine
CID 791926
N-[(2-methoxy-4,5-dimethylphenyl)methyl]cyclobutanamine
CID 82493922
N-[(4,5-dimethoxy-2-methylphenyl)methyl]cyclobutanamine
CID 96674047
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]cyclopentanamine
CID 82298659
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]cyclooctanamine
CID 66532495
N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine
CID 792687
N-[(2,4-dimethoxyphenyl)methyl]cyclododecanamine;hydrochloride
CID 21435442
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine
CID 66530918
N-cyclopentyloxy-1-(2,4,5-trimethoxyphenyl)methanamine
CID 83228531
N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine
CID 103603314

Frequently Asked Questions

What is the IUPAC name of N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine?
The IUPAC name of N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine (CID 787242) is N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine.
What is the SMILES notation for N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine?
The canonical SMILES for N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine is COc1cc(OC)c(OC)cc1CNC1CCCCCC1.
What is the InChIKey of N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine?
The InChIKey is XMPQULBLBNXUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-19-15-11-17(21-3)16(20-2)10-13(15)12-18-14-8-6-4-5-7-9-14/h10-11,14,18H,4-9,12H2,1-3H3.
What are the key properties of N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine?
N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine has a molecular weight of 293.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine is sourced from PubChem (CID 787242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).