N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine

C14H21Cl2N — CID 114079561

IUPACN-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNC(C)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H21Cl2N/c1-10(2)6-5-9-17-11(3)12-7-4-8-13(15)14(12)16/h4,7-8,10-11,17H,5-6,9H2,1-3H3
InChIKeyYTULGNCCSBNADJ-UHFFFAOYSA-N
MW274.23 g/mol
LogP5.08
Rot. Bonds6

About N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine

N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine (PubChem CID 114079561) has the molecular formula C14H21Cl2N and a molecular weight of 274.23 g/mol. Its IUPAC name is N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine
PubChem CID114079561
Molecular FormulaC14H21Cl2N
Molecular Weight274.23 g/mol
Exact Mass273.11
IUPAC NameN-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNC(C)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H21Cl2N/c1-10(2)6-5-9-17-11(3)12-7-4-8-13(15)14(12)16/h4,7-8,10-11,17H,5-6,9H2,1-3H3
InChIKeyYTULGNCCSBNADJ-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.23
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]pentan-1-amine
CID 63452553
N-[1-(2,3-dichlorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 113259673
N'-[(1S)-1-(2,3-dichlorophenyl)ethyl]ethane-1,2-diamine
CID 129414495
N-[1-(2,3-dichlorophenyl)ethyl]-5-methoxypentan-1-amine
CID 103779812
N-[1-(2,3-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 103779145
N-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 103776344
3-[2-[1-(2,3-dichlorophenyl)ethylamino]ethylsulfanyl]propan-1-ol
CID 103781904
N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine
CID 60895776
3-[1-(2,3-dichlorophenyl)ethylamino]-N,N-dimethylpropanamide
CID 103780154
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155903
4-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]pentan-1-amine
CID 63452516
ethyl 3-[1-(2,3-dichlorophenyl)ethylamino]propanoate
CID 103914729

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine?
The IUPAC name of N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine (CID 114079561) is N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine?
The canonical SMILES for N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine is CC(C)CCCNC(C)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine?
The InChIKey is YTULGNCCSBNADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N/c1-10(2)6-5-9-17-11(3)12-7-4-8-13(15)14(12)16/h4,7-8,10-11,17H,5-6,9H2,1-3H3.
What are the key properties of N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine?
N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine has a molecular weight of 274.23 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dichlorophenyl)ethyl]-4-methylpentan-1-amine is sourced from PubChem (CID 114079561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).