N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine

C14H22ClNO — CID 106817046

IUPACN-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine
SMILESCCCOCCCNCc1ccc(C)c(Cl)c1
InChIInChI=1S/C14H22ClNO/c1-3-8-17-9-4-7-16-11-13-6-5-12(2)14(15)10-13/h5-6,10,16H,3-4,7-9,11H2,1-2H3
InChIKeyHXTPIEBKZXGUJO-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.55
Rot. Bonds8

About N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine

N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine (PubChem CID 106817046) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine
PubChem CID106817046
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine
SMILESCCCOCCCNCc1ccc(C)c(Cl)c1
InChIInChI=1S/C14H22ClNO/c1-3-8-17-9-4-7-16-11-13-6-5-12(2)14(15)10-13/h5-6,10,16H,3-4,7-9,11H2,1-2H3
InChIKeyHXTPIEBKZXGUJO-UHFFFAOYSA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.55
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

3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
N-[(4-methoxy-3-methylphenyl)methyl]-3-propoxypropan-1-amine
CID 82942119
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
N-[(3,5-dichlorophenyl)methyl]-3-propoxypropan-1-amine
CID 82941583
3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 115595668
N-(2,3-dihydro-1H-inden-5-ylmethyl)-3-propoxypropan-1-amine
CID 82943032
N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 106833872
3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine
CID 29223105
N-[(2,6-dichlorophenyl)methyl]-3-propoxypropan-1-amine
CID 82940867
2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine
CID 106833860
N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine
CID 106816670
N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine
CID 103990923

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine (CID 106817046) is N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine is CCCOCCCNCc1ccc(C)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine?
The InChIKey is HXTPIEBKZXGUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-3-8-17-9-4-7-16-11-13-6-5-12(2)14(15)10-13/h5-6,10,16H,3-4,7-9,11H2,1-2H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine?
N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine has a molecular weight of 255.79 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine is sourced from PubChem (CID 106817046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).