3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline

C14H22ClNO2 — CID 116501045

IUPAC3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline
SMILESCOCC(C)CNc1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C14H22ClNO2/c1-10(2)18-14-6-5-12(7-13(14)15)16-8-11(3)9-17-4/h5-7,10-11,16H,8-9H2,1-4H3
InChIKeyDABJGXQVTVBALQ-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.82
Rot. Bonds7

About 3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline

3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline (PubChem CID 116501045) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is 3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline
PubChem CID116501045
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Name3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline
SMILESCOCC(C)CNc1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C14H22ClNO2/c1-10(2)18-14-6-5-12(7-13(14)15)16-8-11(3)9-17-4/h5-7,10-11,16H,8-9H2,1-4H3
InChIKeyDABJGXQVTVBALQ-UHFFFAOYSA-N
XLogP3.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 107272154
2-chloro-4-[(3-methoxy-2-methylpropyl)amino]phenol
CID 107678691
3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 116501354
3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline
CID 43727132
2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid
CID 116501087
3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline
CID 116501176
2-(3-chloro-4-propan-2-yloxyanilino)acetamide
CID 96674678
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline
CID 43727125
2-chloro-5-[(3-methoxy-2-methylpropyl)amino]-N,N-dimethylbenzamide
CID 116500994
N'-(3-chloro-4-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808245
3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 43727082

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline?
The IUPAC name of 3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline (CID 116501045) is 3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline.
What is the SMILES notation for 3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline?
The canonical SMILES for 3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline is COCC(C)CNc1ccc(OC(C)C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline?
The InChIKey is DABJGXQVTVBALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-10(2)18-14-6-5-12(7-13(14)15)16-8-11(3)9-17-4/h5-7,10-11,16H,8-9H2,1-4H3.
What are the key properties of 3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline?
3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline has a molecular weight of 271.79 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline is sourced from PubChem (CID 116501045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).