N-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine

C13H20ClNO — CID 115584497

IUPACN-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine
SMILESCCOCCCCNCc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO/c1-2-16-9-4-3-8-15-11-12-6-5-7-13(14)10-12/h5-7,10,15H,2-4,8-9,11H2,1H3
InChIKeyHMNNMCRKLJHEQJ-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.25
Rot. Bonds8

About N-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine

N-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine (PubChem CID 115584497) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine
PubChem CID115584497
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC NameN-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine
SMILESCCOCCCCNCc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO/c1-2-16-9-4-3-8-15-11-12-6-5-7-13(14)10-12/h5-7,10,15H,2-4,8-9,11H2,1H3
InChIKeyHMNNMCRKLJHEQJ-UHFFFAOYSA-N
XLogP3.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.25
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

N-[(3-chlorophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17293862
N-[(3-chlorophenyl)methyl]-2-undecoxyethanamine
CID 22091512
4-ethoxy-N-[(3-fluorophenyl)methyl]butan-1-amine
CID 115584501
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
N-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine
CID 4716403
N-[[3-[(3-chlorophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 65125794
N-[(3-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 4712070
1-(3-chlorophenyl)-5-ethoxy-N-propylpentan-2-amine
CID 105086143
4-ethoxy-N-(pyridin-3-ylmethyl)butan-1-amine;hydrochloride
CID 115584514
[1-(3-chlorophenyl)-5-ethoxypentan-2-yl]hydrazine
CID 105283444
2-[(3-chlorophenyl)methyl]-5-ethoxy-N-(2-methoxyethyl)pentan-1-amine
CID 65178041
N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine
CID 115584489

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine (CID 115584497) is N-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine is CCOCCCCNCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine?
The InChIKey is HMNNMCRKLJHEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-2-16-9-4-3-8-15-11-12-6-5-7-13(14)10-12/h5-7,10,15H,2-4,8-9,11H2,1H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine?
N-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine has a molecular weight of 241.76 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-ethoxybutan-1-amine is sourced from PubChem (CID 115584497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).