N-[2-(4-chloro-2-methylphenoxy)propyl]-3-methylbutan-1-amine

C15H24ClNO — CID 63506904

IUPACN-[2-(4-chloro-2-methylphenoxy)propyl]-3-methylbutan-1-amine
SMILESCc1cc(Cl)ccc1OC(C)CNCCC(C)C
InChIInChI=1S/C15H24ClNO/c1-11(2)7-8-17-10-13(4)18-15-6-5-14(16)9-12(15)3/h5-6,9,11,13,17H,7-8,10H2,1-4H3
InChIKeyWYGNDYYREYNYSZ-UHFFFAOYSA-N
MW269.82 g/mol
LogP4.05
Rot. Bonds7

About N-[2-(4-chloro-2-methylphenoxy)propyl]-3-methylbutan-1-amine

N-[2-(4-chloro-2-methylphenoxy)propyl]-3-methylbutan-1-amine (PubChem CID 63506904) has the molecular formula C15H24ClNO and a molecular weight of 269.82 g/mol. Its IUPAC name is N-[2-(4-chloro-2-methylphenoxy)propyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-2-methylphenoxy)propyl]-3-methylbutan-1-amine
PubChem CID63506904
Molecular FormulaC15H24ClNO
Molecular Weight269.82 g/mol
Exact Mass269.15
IUPAC NameN-[2-(4-chloro-2-methylphenoxy)propyl]-3-methylbutan-1-amine
SMILESCc1cc(Cl)ccc1OC(C)CNCCC(C)C
InChIInChI=1S/C15H24ClNO/c1-11(2)7-8-17-10-13(4)18-15-6-5-14(16)9-12(15)3/h5-6,9,11,13,17H,7-8,10H2,1-4H3
InChIKeyWYGNDYYREYNYSZ-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-(3-methoxypropyl)propan-1-amine
CID 62571399
2-(4-chloro-2-methylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62571552
2-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 55092951
N-[2-(4-chloro-2-methylphenoxy)propyl]butan-2-amine
CID 62571241
N-[2-(2-chlorophenoxy)propyl]-3-methylbutan-1-amine
CID 62571196
2-(4-chloro-2-methylphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 63498764
N-[2-(3,5-dimethylphenoxy)propyl]-3-methylbutan-1-amine
CID 62571370
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
3-methyl-N-(2-naphthalen-1-yloxypropyl)butan-1-amine
CID 63506249
2-(2-bromo-4-chlorophenoxy)-N-ethylpropan-1-amine
CID 62459615
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 43234453

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-methylphenoxy)propyl]-3-methylbutan-1-amine?
The IUPAC name of N-[2-(4-chloro-2-methylphenoxy)propyl]-3-methylbutan-1-amine (CID 63506904) is N-[2-(4-chloro-2-methylphenoxy)propyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[2-(4-chloro-2-methylphenoxy)propyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[2-(4-chloro-2-methylphenoxy)propyl]-3-methylbutan-1-amine is Cc1cc(Cl)ccc1OC(C)CNCCC(C)C.
What is the InChIKey of N-[2-(4-chloro-2-methylphenoxy)propyl]-3-methylbutan-1-amine?
The InChIKey is WYGNDYYREYNYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO/c1-11(2)7-8-17-10-13(4)18-15-6-5-14(16)9-12(15)3/h5-6,9,11,13,17H,7-8,10H2,1-4H3.
What are the key properties of N-[2-(4-chloro-2-methylphenoxy)propyl]-3-methylbutan-1-amine?
N-[2-(4-chloro-2-methylphenoxy)propyl]-3-methylbutan-1-amine has a molecular weight of 269.82 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-methylphenoxy)propyl]-3-methylbutan-1-amine is sourced from PubChem (CID 63506904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).