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

C14H22ClNO — CID 55104480

IUPACN-[2-(2-chloro-4-methylphenoxy)propyl]butan-1-amine
SMILESCCCCNCC(C)Oc1ccc(C)cc1Cl
InChIInChI=1S/C14H22ClNO/c1-4-5-8-16-10-12(3)17-14-7-6-11(2)9-13(14)15/h6-7,9,12,16H,4-5,8,10H2,1-3H3
InChIKeyFGJWUMQSPIXJDX-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.81
Rot. Bonds7

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

N-[2-(2-chloro-4-methylphenoxy)propyl]butan-1-amine (PubChem CID 55104480) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is N-[2-(2-chloro-4-methylphenoxy)propyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-4-methylphenoxy)propyl]butan-1-amine
PubChem CID55104480
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC NameN-[2-(2-chloro-4-methylphenoxy)propyl]butan-1-amine
SMILESCCCCNCC(C)Oc1ccc(C)cc1Cl
InChIInChI=1S/C14H22ClNO/c1-4-5-8-16-10-12(3)17-14-7-6-11(2)9-13(14)15/h6-7,9,12,16H,4-5,8,10H2,1-3H3
InChIKeyFGJWUMQSPIXJDX-UHFFFAOYSA-N
XLogP3.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.81
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-(2-chloro-5-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62598234
2-(2,4-dimethylphenoxy)-N-(3-methoxypropyl)propan-1-amine
CID 62571165
4-(4-bromo-2-chlorophenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 63498772
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine
CID 27274455
N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine
CID 55211278
1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
CID 62671258
N-[2-(4-chlorophenoxy)propyl]heptan-1-amine
CID 54797550
N-[2-(2,3-difluorophenoxy)propyl]butan-1-amine
CID 55142850
N-[2-(6-bromonaphthalen-2-yl)oxypropyl]butan-1-amine
CID 63506414
2-(4-chloronaphthalen-1-yl)oxy-N-propylpropan-1-amine
CID 62484684
4-(2-chloro-4-fluorophenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 62451733
2-(4-chloro-2-methylphenoxy)-N-(3-methoxypropyl)propan-1-amine
CID 62571399

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-methylphenoxy)propyl]butan-1-amine?
The IUPAC name of N-[2-(2-chloro-4-methylphenoxy)propyl]butan-1-amine (CID 55104480) is N-[2-(2-chloro-4-methylphenoxy)propyl]butan-1-amine.
What is the SMILES notation for N-[2-(2-chloro-4-methylphenoxy)propyl]butan-1-amine?
The canonical SMILES for N-[2-(2-chloro-4-methylphenoxy)propyl]butan-1-amine is CCCCNCC(C)Oc1ccc(C)cc1Cl.
What is the InChIKey of N-[2-(2-chloro-4-methylphenoxy)propyl]butan-1-amine?
The InChIKey is FGJWUMQSPIXJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-4-5-8-16-10-12(3)17-14-7-6-11(2)9-13(14)15/h6-7,9,12,16H,4-5,8,10H2,1-3H3.
What are the key properties of N-[2-(2-chloro-4-methylphenoxy)propyl]butan-1-amine?
N-[2-(2-chloro-4-methylphenoxy)propyl]butan-1-amine has a molecular weight of 255.79 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-methylphenoxy)propyl]butan-1-amine is sourced from PubChem (CID 55104480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).