N-[1-(3-chloro-4-phenylmethoxyphenyl)ethyl]propan-1-amine

C18H22ClNO — CID 63533463

IUPACN-[1-(3-chloro-4-phenylmethoxyphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H22ClNO/c1-3-11-20-14(2)16-9-10-18(17(19)12-16)21-13-15-7-5-4-6-8-15/h4-10,12,14,20H,3,11,13H2,1-2H3
InChIKeyBAXVZOPJQXJACI-UHFFFAOYSA-N
MW303.83 g/mol
LogP4.98
Rot. Bonds7

About N-[1-(3-chloro-4-phenylmethoxyphenyl)ethyl]propan-1-amine

N-[1-(3-chloro-4-phenylmethoxyphenyl)ethyl]propan-1-amine (PubChem CID 63533463) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[1-(3-chloro-4-phenylmethoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-phenylmethoxyphenyl)ethyl]propan-1-amine
PubChem CID63533463
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[1-(3-chloro-4-phenylmethoxyphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H22ClNO/c1-3-11-20-14(2)16-9-10-18(17(19)12-16)21-13-15-7-5-4-6-8-15/h4-10,12,14,20H,3,11,13H2,1-2H3
InChIKeyBAXVZOPJQXJACI-UHFFFAOYSA-N
XLogP4.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(3-chloro-4-phenylmethoxyphenyl)propan-1-amine
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N-[1-[3-chloro-4-(cyclopentylmethoxy)phenyl]ethyl]propan-1-amine
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N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride
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N-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine
CID 63533466
1-(3-methoxy-4-phenylmethoxyphenyl)-N-propylpropan-1-amine
CID 133207496
1-(3-chloro-4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 170894576
2-chloro-1-(3-chloro-4-phenylmethoxyphenyl)ethanol
CID 23191762
1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine
CID 62912780
1-[3-chloro-4-[(3-methoxyphenyl)methoxy]phenyl]-N-methylethanamine
CID 62910844
methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate
CID 11256154

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-phenylmethoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-chloro-4-phenylmethoxyphenyl)ethyl]propan-1-amine (CID 63533463) is N-[1-(3-chloro-4-phenylmethoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-chloro-4-phenylmethoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-chloro-4-phenylmethoxyphenyl)ethyl]propan-1-amine is CCCNC(C)c1ccc(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-phenylmethoxyphenyl)ethyl]propan-1-amine?
The InChIKey is BAXVZOPJQXJACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-3-11-20-14(2)16-9-10-18(17(19)12-16)21-13-15-7-5-4-6-8-15/h4-10,12,14,20H,3,11,13H2,1-2H3.
What are the key properties of N-[1-(3-chloro-4-phenylmethoxyphenyl)ethyl]propan-1-amine?
N-[1-(3-chloro-4-phenylmethoxyphenyl)ethyl]propan-1-amine has a molecular weight of 303.83 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-phenylmethoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 63533463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).