N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride

C18H21Cl2NO2 — CID 17291687

IUPACN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1cccc(OC)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C18H20ClNO2.ClH/c1-3-11-20-12-14-8-6-10-17(21-2)18(14)22-13-15-7-4-5-9-16(15)19;/h3-10,20H,1,11-13H2,2H3;1H
InChIKeyGVHJBICIBYLYQN-UHFFFAOYSA-N
MW354.28 g/mol
LogP4.62
Rot. Bonds8

About N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride

N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride (PubChem CID 17291687) has the molecular formula C18H21Cl2NO2 and a molecular weight of 354.28 g/mol. Its IUPAC name is N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
PubChem CID17291687
Molecular FormulaC18H21Cl2NO2
Molecular Weight354.28 g/mol
Exact Mass353.09
IUPAC NameN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1cccc(OC)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C18H20ClNO2.ClH/c1-3-11-20-12-14-8-6-10-17(21-2)18(14)22-13-15-7-4-5-9-16(15)19;/h3-10,20H,1,11-13H2,2H3;1H
InChIKeyGVHJBICIBYLYQN-UHFFFAOYSA-N
XLogP4.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17056749
1-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17208009
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17291700
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 6459446
5-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]pentan-1-ol;hydrochloride
CID 17211541
N-[(2-chlorophenyl)methyl]-1-(3-methoxy-2-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17289767
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721442
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724093
1-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(furan-2-ylmethyl)methanamine;hydrochloride
CID 17331643
N-[(2-chlorophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;hydrochloride
CID 17292043
1-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-[(2-chlorophenyl)methyl]methanamine;hydrochloride
CID 17206090
N-[(2-methoxyphenyl)methyl]prop-2-en-1-amine
CID 4722320

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride (CID 17291687) is N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride is C=CCNCc1cccc(OC)c1OCc1ccccc1Cl.Cl.
What is the InChIKey of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is GVHJBICIBYLYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2.ClH/c1-3-11-20-12-14-8-6-10-17(21-2)18(14)22-13-15-7-4-5-9-16(15)19;/h3-10,20H,1,11-13H2,2H3;1H.
What are the key properties of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride?
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 354.28 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 17291687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).