N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine

C18H28ClNO2 — CID 66530918

IUPACN-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine
SMILESCOc1cc(CNC2CCCCCC2)c(Cl)cc1OC(C)C
InChIInChI=1S/C18H28ClNO2/c1-13(2)22-18-11-16(19)14(10-17(18)21-3)12-20-15-8-6-4-5-7-9-15/h10-11,13,15,20H,4-9,12H2,1-3H3
InChIKeyWBDZFUGQQCFEIN-UHFFFAOYSA-N
MW325.88 g/mol
LogP4.95
Rot. Bonds6

About N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine

N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine (PubChem CID 66530918) has the molecular formula C18H28ClNO2 and a molecular weight of 325.88 g/mol. Its IUPAC name is N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine
PubChem CID66530918
Molecular FormulaC18H28ClNO2
Molecular Weight325.88 g/mol
Exact Mass325.18
IUPAC NameN-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine
SMILESCOc1cc(CNC2CCCCCC2)c(Cl)cc1OC(C)C
InChIInChI=1S/C18H28ClNO2/c1-13(2)22-18-11-16(19)14(10-17(18)21-3)12-20-15-8-6-4-5-7-9-15/h10-11,13,15,20H,4-9,12H2,1-3H3
InChIKeyWBDZFUGQQCFEIN-UHFFFAOYSA-N
XLogP4.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]cyclooctanamine
CID 66532495
N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine
CID 787242
N-[(2-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine
CID 66532386
N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine;hydrobromide
CID 75531363
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine
CID 66529406
N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 66529378
N-[[2-chloro-4-methoxy-5-(3-methoxypropoxy)phenyl]methyl]cyclopropanamine
CID 59494193
2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol
CID 66525624
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine
CID 66532216
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopropanamine
CID 66529595
N-[(4,5-dimethoxy-2-methylphenyl)methyl]cyclobutanamine
CID 96674047
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine
CID 66530852

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine?
The IUPAC name of N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine (CID 66530918) is N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine.
What is the SMILES notation for N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine?
The canonical SMILES for N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine is COc1cc(CNC2CCCCCC2)c(Cl)cc1OC(C)C.
What is the InChIKey of N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine?
The InChIKey is WBDZFUGQQCFEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO2/c1-13(2)22-18-11-16(19)14(10-17(18)21-3)12-20-15-8-6-4-5-7-9-15/h10-11,13,15,20H,4-9,12H2,1-3H3.
What are the key properties of N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine?
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine has a molecular weight of 325.88 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine is sourced from PubChem (CID 66530918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).