3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline

C17H20ClNO — CID 82538574

IUPAC3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline
SMILESCC(C)(C)Oc1ccc(CNc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H20ClNO/c1-17(2,3)20-16-9-7-13(8-10-16)12-19-15-6-4-5-14(18)11-15/h4-11,19H,12H2,1-3H3
InChIKeyOFRYYZRIHPBXHJ-UHFFFAOYSA-N
MW289.81 g/mol
LogP5.13
Rot. Bonds4

About 3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline

3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline (PubChem CID 82538574) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline
PubChem CID82538574
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline
SMILESCC(C)(C)Oc1ccc(CNc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H20ClNO/c1-17(2,3)20-16-9-7-13(8-10-16)12-19-15-6-4-5-14(18)11-15/h4-11,19H,12H2,1-3H3
InChIKeyOFRYYZRIHPBXHJ-UHFFFAOYSA-N
XLogP5.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.81
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 29296989
3,4-difluoro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline
CID 82538570
3-chloro-N-[(4-iodophenyl)methyl]aniline
CID 65477156
3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline
CID 155545085
N-[(3-butoxyphenyl)methyl]-3-chloroaniline
CID 39394943
1-chloro-3-[(2-methylpropan-2-yl)oxy]benzene
CID 11298360
3-chloro-N-[(3-propoxyphenyl)methyl]aniline
CID 39375106
N-[(4-chlorophenyl)methyl]-3-methylaniline
CID 15533172
3,5-dichloro-N-[(4-methoxyphenyl)methyl]aniline
CID 23994439
4-[(3-chloroanilino)methyl]-2,6-dimethoxyphenol
CID 28615702
N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1H-indol-5-amine
CID 82538568
3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 62597642

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline?
The IUPAC name of 3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline (CID 82538574) is 3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline.
What is the SMILES notation for 3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline?
The canonical SMILES for 3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline is CC(C)(C)Oc1ccc(CNc2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline?
The InChIKey is OFRYYZRIHPBXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-17(2,3)20-16-9-7-13(8-10-16)12-19-15-6-4-5-14(18)11-15/h4-11,19H,12H2,1-3H3.
What are the key properties of 3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline?
3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline has a molecular weight of 289.81 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline is sourced from PubChem (CID 82538574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).