N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine

C23H32ClNO2 — CID 17206174

IUPACN-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cccc(OCC)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H32ClNO2/c1-3-5-6-7-8-16-25-17-20-10-9-11-22(26-4-2)23(20)27-18-19-12-14-21(24)15-13-19/h9-15,25H,3-8,16-18H2,1-2H3
InChIKeyTXHHAATYJGVYOV-UHFFFAOYSA-N
MW389.97 g/mol
LogP6.38
Rot. Bonds13

About N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine

N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine (PubChem CID 17206174) has the molecular formula C23H32ClNO2 and a molecular weight of 389.97 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine
PubChem CID17206174
Molecular FormulaC23H32ClNO2
Molecular Weight389.97 g/mol
Exact Mass389.21
IUPAC NameN-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cccc(OCC)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H32ClNO2/c1-3-5-6-7-8-16-25-17-20-10-9-11-22(26-4-2)23(20)27-18-19-12-14-21(24)15-13-19/h9-15,25H,3-8,16-18H2,1-2H3
InChIKeyTXHHAATYJGVYOV-UHFFFAOYSA-N
XLogP6.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.97
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291067
2-(4-chlorophenyl)-N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208783
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17206149
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17216237
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylmethanamine
CID 17212716
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17212617
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17212733
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 4716925
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine
CID 4722733
4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17212731
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine
CID 4716879
3-ethoxy-N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]propan-1-amine
CID 4716380

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine?
The IUPAC name of N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine (CID 17206174) is N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine.
What is the SMILES notation for N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine?
The canonical SMILES for N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine is CCCCCCCNCc1cccc(OCC)c1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine?
The InChIKey is TXHHAATYJGVYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClNO2/c1-3-5-6-7-8-16-25-17-20-10-9-11-22(26-4-2)23(20)27-18-19-12-14-21(24)15-13-19/h9-15,25H,3-8,16-18H2,1-2H3.
What are the key properties of N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine?
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine has a molecular weight of 389.97 g/mol, XLogP of 6.38, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine is sourced from PubChem (CID 17206174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).