N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine

C18H22ClNO — CID 81151266

IUPACN-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine
SMILESCCCc1ccc(Oc2ccc(CNCC)cc2Cl)cc1
InChIInChI=1S/C18H22ClNO/c1-3-5-14-6-9-16(10-7-14)21-18-11-8-15(12-17(18)19)13-20-4-2/h6-12,20H,3-5,13H2,1-2H3
InChIKeyNXVNJYCHBCMTLQ-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.19
Rot. Bonds7

About N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine

N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine (PubChem CID 81151266) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine
PubChem CID81151266
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine
SMILESCCCc1ccc(Oc2ccc(CNCC)cc2Cl)cc1
InChIInChI=1S/C18H22ClNO/c1-3-5-14-6-9-16(10-7-14)21-18-11-8-15(12-17(18)19)13-20-4-2/h6-12,20H,3-5,13H2,1-2H3
InChIKeyNXVNJYCHBCMTLQ-UHFFFAOYSA-N
XLogP5.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine
CID 81145340
4-[2-chloro-4-(ethylaminomethyl)phenoxy]benzamide
CID 81152006
N-[[3-chloro-4-(3-chlorophenoxy)phenyl]methyl]ethanamine
CID 81154643
N-[[3-chloro-4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]methyl]ethanamine
CID 81152008
N-[[3-chloro-4-(3-fluorophenoxy)phenyl]methyl]ethanamine
CID 81154570
N-[[4-(2-chloro-5-methylphenoxy)phenyl]methyl]ethanamine
CID 43283829
N-[[3-chloro-4-[3-(methoxymethyl)phenoxy]phenyl]methyl]ethanamine
CID 81151403
N-[[3-(4-propylphenoxy)phenyl]methyl]ethanamine
CID 63942334
3-chloro-4-(4-propylphenoxy)benzonitrile
CID 63513963
N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283286
N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 63550749
N-[(3-chloro-4-phenoxyphenyl)methyl]-1-phenylmethanamine
CID 54038698

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine (CID 81151266) is N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine is CCCc1ccc(Oc2ccc(CNCC)cc2Cl)cc1.
What is the InChIKey of N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine?
The InChIKey is NXVNJYCHBCMTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-3-5-14-6-9-16(10-7-14)21-18-11-8-15(12-17(18)19)13-20-4-2/h6-12,20H,3-5,13H2,1-2H3.
What are the key properties of N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine?
N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine has a molecular weight of 303.83 g/mol, XLogP of 5.19, 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-(4-propylphenoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 81151266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).