3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline

C17H20ClNO — CID 43727125

IUPAC3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCCc2ccccc2)cc1Cl
InChIInChI=1S/C17H20ClNO/c1-13(2)20-17-9-8-15(12-16(17)18)19-11-10-14-6-4-3-5-7-14/h3-9,12-13,19H,10-11H2,1-2H3
InChIKeyHSGUUNTTZYNVPN-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.78
Rot. Bonds6

About 3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline

3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline (PubChem CID 43727125) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline
PubChem CID43727125
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCCc2ccccc2)cc1Cl
InChIInChI=1S/C17H20ClNO/c1-13(2)20-17-9-8-15(12-16(17)18)19-11-10-14-6-4-3-5-7-14/h3-9,12-13,19H,10-11H2,1-2H3
InChIKeyHSGUUNTTZYNVPN-UHFFFAOYSA-N
XLogP4.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenylethyl)-4-propan-2-yloxyaniline
CID 28969676
3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445695
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
N-[(2-aminophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
CID 66417261
3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline
CID 43727132
N'-(3-chloro-4-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808245
3,4-diethoxy-N-(2-phenylethyl)aniline
CID 29291848
2-(3-chloro-4-propan-2-yloxyanilino)acetamide
CID 96674678
3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline
CID 116501045
N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
CID 43727167
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806573
2-chloro-4-phenylmethoxy-1-propan-2-yloxybenzene
CID 50888763

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline?
The IUPAC name of 3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline (CID 43727125) is 3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline.
What is the SMILES notation for 3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline?
The canonical SMILES for 3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline is CC(C)Oc1ccc(NCCc2ccccc2)cc1Cl.
What is the InChIKey of 3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline?
The InChIKey is HSGUUNTTZYNVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-13(2)20-17-9-8-15(12-16(17)18)19-11-10-14-6-4-3-5-7-14/h3-9,12-13,19H,10-11H2,1-2H3.
What are the key properties of 3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline?
3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline has a molecular weight of 289.81 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline is sourced from PubChem (CID 43727125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).