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

C18H22ClNO — CID 63533466

IUPACN-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Oc2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C18H22ClNO/c1-4-11-20-14(3)15-7-10-18(17(19)12-15)21-16-8-5-13(2)6-9-16/h5-10,12,14,20H,4,11H2,1-3H3
InChIKeyZTQGHHFBDKYKAZ-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.50
Rot. Bonds6

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

N-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine (PubChem CID 63533466) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine
PubChem CID63533466
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Oc2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C18H22ClNO/c1-4-11-20-14(3)15-7-10-18(17(19)12-15)21-16-8-5-13(2)6-9-16/h5-10,12,14,20H,4,11H2,1-3H3
InChIKeyZTQGHHFBDKYKAZ-UHFFFAOYSA-N
XLogP5.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine
CID 63533629
N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine
CID 79166444
1-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-N-methylethanamine
CID 62912758
N-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine
CID 43285920
N-[1-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]propan-1-amine
CID 62911549
N-[1-(3-chloro-4-phenylmethoxyphenyl)ethyl]propan-1-amine
CID 63533463
N-[1-[5-(2-chloro-5-methylphenoxy)-2-pyridinyl]ethyl]propan-1-amine
CID 83111420
1-[4-(2,5-dimethylphenoxy)phenyl]-N-ethylethanamine
CID 43285455
1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine
CID 43285711
1-[3-chloro-4-[(5-chloro-3-pyridinyl)oxy]phenyl]-N-ethylethanamine
CID 64600992
N-[1-[3-chloro-4-(cyclopentylmethoxy)phenyl]ethyl]propan-1-amine
CID 66323711
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]-N-ethylethanamine
CID 63533910

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine (CID 63533466) is N-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Oc2ccc(C)cc2)c(Cl)c1.
What is the InChIKey of N-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine?
The InChIKey is ZTQGHHFBDKYKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-4-11-20-14(3)15-7-10-18(17(19)12-15)21-16-8-5-13(2)6-9-16/h5-10,12,14,20H,4,11H2,1-3H3.
What are the key properties of N-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine?
N-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine has a molecular weight of 303.83 g/mol, XLogP of 5.50, 6 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-(4-methylphenoxy)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 63533466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).