3-chloro-N-[(4-propoxyphenyl)methyl]aniline

C16H18ClNO — CID 29296989

IUPAC3-chloro-N-[(4-propoxyphenyl)methyl]aniline
SMILESCCCOc1ccc(CNc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H18ClNO/c1-2-10-19-16-8-6-13(7-9-16)12-18-15-5-3-4-14(17)11-15/h3-9,11,18H,2,10,12H2,1H3
InChIKeyCOUSQPCFWANLFD-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.74
Rot. Bonds6

About 3-chloro-N-[(4-propoxyphenyl)methyl]aniline

3-chloro-N-[(4-propoxyphenyl)methyl]aniline (PubChem CID 29296989) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 3-chloro-N-[(4-propoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(4-propoxyphenyl)methyl]aniline
PubChem CID29296989
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name3-chloro-N-[(4-propoxyphenyl)methyl]aniline
SMILESCCCOc1ccc(CNc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H18ClNO/c1-2-10-19-16-8-6-13(7-9-16)12-18-15-5-3-4-14(17)11-15/h3-9,11,18H,2,10,12H2,1H3
InChIKeyCOUSQPCFWANLFD-UHFFFAOYSA-N
XLogP4.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[(3-propoxyphenyl)methyl]aniline
CID 39375106
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
N-[(3-butoxyphenyl)methyl]-3-chloroaniline
CID 39394943
3-bromo-N-[(4-propoxyphenyl)methyl]aniline
CID 29054457
3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline
CID 29041093
3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline
CID 82538574
N-[(3-chlorophenyl)methyl]-4-hexoxyaniline
CID 54798771
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806277
N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline
CID 43435807
3-(2-ethoxyethoxy)-N-[[4-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802106
N-(3-chlorophenyl)-4-propoxybenzamide
CID 4938336

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-propoxyphenyl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(4-propoxyphenyl)methyl]aniline (CID 29296989) is 3-chloro-N-[(4-propoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(4-propoxyphenyl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(4-propoxyphenyl)methyl]aniline is CCCOc1ccc(CNc2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[(4-propoxyphenyl)methyl]aniline?
The InChIKey is COUSQPCFWANLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-2-10-19-16-8-6-13(7-9-16)12-18-15-5-3-4-14(17)11-15/h3-9,11,18H,2,10,12H2,1H3.
What are the key properties of 3-chloro-N-[(4-propoxyphenyl)methyl]aniline?
3-chloro-N-[(4-propoxyphenyl)methyl]aniline has a molecular weight of 275.78 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-propoxyphenyl)methyl]aniline is sourced from PubChem (CID 29296989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).