4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline

C16H18ClNO — CID 79583300

IUPAC4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline
SMILESCC(C)c1cccc(OCc2cc(Cl)ccc2N)c1
InChIInChI=1S/C16H18ClNO/c1-11(2)12-4-3-5-15(9-12)19-10-13-8-14(17)6-7-16(13)18/h3-9,11H,10,18H2,1-2H3
InChIKeyMHTZUGRXTQPIHM-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.62
Rot. Bonds4

About 4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline

4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline (PubChem CID 79583300) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline
PubChem CID79583300
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline
SMILESCC(C)c1cccc(OCc2cc(Cl)ccc2N)c1
InChIInChI=1S/C16H18ClNO/c1-11(2)12-4-3-5-15(9-12)19-10-13-8-14(17)6-7-16(13)18/h3-9,11H,10,18H2,1-2H3
InChIKeyMHTZUGRXTQPIHM-UHFFFAOYSA-N
XLogP4.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(3-ethoxyphenoxy)methyl]aniline
CID 79583150
[5-chloro-2-(3-propan-2-ylphenoxy)phenyl]methanamine
CID 63456890
4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline
CID 107168669
4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene
CID 114846940
5-chloro-6-[(3-propan-2-ylphenoxy)methyl]pyridin-2-amine
CID 55127790
2-(3-propan-2-ylphenoxy)ethanamine;hydrochloride
CID 178200701
3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid
CID 102670114
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline
CID 79582670
4-[(3-propan-2-ylphenoxy)methyl]pyridin-2-amine
CID 62464940
4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 79582746
1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline?
The IUPAC name of 4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline (CID 79583300) is 4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline.
What is the SMILES notation for 4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline?
The canonical SMILES for 4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline is CC(C)c1cccc(OCc2cc(Cl)ccc2N)c1.
What is the InChIKey of 4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline?
The InChIKey is MHTZUGRXTQPIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-11(2)12-4-3-5-15(9-12)19-10-13-8-14(17)6-7-16(13)18/h3-9,11H,10,18H2,1-2H3.
What are the key properties of 4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline?
4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline has a molecular weight of 275.78 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline is sourced from PubChem (CID 79583300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).