N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride

C17H21Cl2NO — CID 17157638

IUPACN-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCCCNCc1ccc(OCc2ccccc2)c(Cl)c1.Cl
InChIInChI=1S/C17H20ClNO.ClH/c1-2-10-19-12-15-8-9-17(16(18)11-15)20-13-14-6-4-3-5-7-14;/h3-9,11,19H,2,10,12-13H2,1H3;1H
InChIKeySHXJCAAKZMKYFM-UHFFFAOYSA-N
MW326.27 g/mol
LogP4.84
Rot. Bonds7

About N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride

N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride (PubChem CID 17157638) has the molecular formula C17H21Cl2NO and a molecular weight of 326.27 g/mol. Its IUPAC name is N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride
PubChem CID17157638
Molecular FormulaC17H21Cl2NO
Molecular Weight326.27 g/mol
Exact Mass325.10
IUPAC NameN-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCCCNCc1ccc(OCc2ccccc2)c(Cl)c1.Cl
InChIInChI=1S/C17H20ClNO.ClH/c1-2-10-19-12-15-8-9-17(16(18)11-15)20-13-14-6-4-3-5-7-14;/h3-9,11,19H,2,10,12-13H2,1H3;1H
InChIKeySHXJCAAKZMKYFM-UHFFFAOYSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 65365864
N-[[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methyl]propan-1-amine
CID 102880396
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17159776
2-chloro-4-(methoxymethyl)-1-phenylmethoxybenzene
CID 146035474
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17157670
1-(3-chloro-4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 17157336
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 17157671
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63499398
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211464
N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215801
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 17159849
N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 55193837

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The IUPAC name of N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride (CID 17157638) is N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride is CCCNCc1ccc(OCc2ccccc2)c(Cl)c1.Cl.
What is the InChIKey of N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The InChIKey is SHXJCAAKZMKYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO.ClH/c1-2-10-19-12-15-8-9-17(16(18)11-15)20-13-14-6-4-3-5-7-14;/h3-9,11,19H,2,10,12-13H2,1H3;1H.
What are the key properties of N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride?
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride has a molecular weight of 326.27 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 17157638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).