N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine

C19H30ClNO2 — CID 66532216

IUPACN-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine
SMILESCCCOc1cc(Cl)c(CNC2CCCCCC2)cc1OCC
InChIInChI=1S/C19H30ClNO2/c1-3-11-23-19-13-17(20)15(12-18(19)22-4-2)14-21-16-9-7-5-6-8-10-16/h12-13,16,21H,3-11,14H2,1-2H3
InChIKeyXBUONYMTRAWGLQ-UHFFFAOYSA-N
MW339.91 g/mol
LogP5.34
Rot. Bonds8

About N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine

N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine (PubChem CID 66532216) has the molecular formula C19H30ClNO2 and a molecular weight of 339.91 g/mol. Its IUPAC name is N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine
PubChem CID66532216
Molecular FormulaC19H30ClNO2
Molecular Weight339.91 g/mol
Exact Mass339.20
IUPAC NameN-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine
SMILESCCCOc1cc(Cl)c(CNC2CCCCCC2)cc1OCC
InChIInChI=1S/C19H30ClNO2/c1-3-11-23-19-13-17(20)15(12-18(19)22-4-2)14-21-16-9-7-5-6-8-10-16/h12-13,16,21H,3-11,14H2,1-2H3
InChIKeyXBUONYMTRAWGLQ-UHFFFAOYSA-N
XLogP5.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.91
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine
CID 66532386
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]cyclooctanamine
CID 66532495
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]cyclopentanamine
CID 66525622
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]cyclohexanamine
CID 66535507
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopropanamine
CID 66531821
N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopropanamine
CID 66532073
N-[[2-chloro-4-methoxy-5-(3-methoxypropoxy)phenyl]methyl]cyclopropanamine
CID 59494193
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 66532227
2-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]acetic acid
CID 66532195
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]cyclopropanamine
CID 29226592
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine
CID 66530918
N-[(3-chloro-4-ethoxyphenyl)methyl]cycloheptanamine;hydrochloride
CID 17158351

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine?
The IUPAC name of N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine (CID 66532216) is N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine.
What is the SMILES notation for N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine?
The canonical SMILES for N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine is CCCOc1cc(Cl)c(CNC2CCCCCC2)cc1OCC.
What is the InChIKey of N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine?
The InChIKey is XBUONYMTRAWGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClNO2/c1-3-11-23-19-13-17(20)15(12-18(19)22-4-2)14-21-16-9-7-5-6-8-10-16/h12-13,16,21H,3-11,14H2,1-2H3.
What are the key properties of N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine?
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine has a molecular weight of 339.91 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine is sourced from PubChem (CID 66532216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).