2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine

C17H28ClN — CID 55195075

IUPAC2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine
SMILESCCCC(C)CC(CNCC)Cc1cccc(Cl)c1
InChIInChI=1S/C17H28ClN/c1-4-7-14(3)10-16(13-19-5-2)11-15-8-6-9-17(18)12-15/h6,8-9,12,14,16,19H,4-5,7,10-11,13H2,1-3H3
InChIKeyQQDQGXRZQHFRNT-UHFFFAOYSA-N
MW281.87 g/mol
LogP4.93
Rot. Bonds9

About 2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine

2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine (PubChem CID 55195075) has the molecular formula C17H28ClN and a molecular weight of 281.87 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine
PubChem CID55195075
Molecular FormulaC17H28ClN
Molecular Weight281.87 g/mol
Exact Mass281.19
IUPAC Name2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine
SMILESCCCC(C)CC(CNCC)Cc1cccc(Cl)c1
InChIInChI=1S/C17H28ClN/c1-4-7-14(3)10-16(13-19-5-2)11-15-8-6-9-17(18)12-15/h6,8-9,12,14,16,19H,4-5,7,10-11,13H2,1-3H3
InChIKeyQQDQGXRZQHFRNT-UHFFFAOYSA-N
XLogP4.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.87
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-methylheptan-1-amine
CID 63504029
N-ethyl-4-methyl-2-[(4-methylphenyl)methyl]heptan-1-amine
CID 63522236
2-[(3-chlorophenyl)methyl]-N-ethyl-3-(4-fluorophenyl)propan-1-amine
CID 63523316
2-[(3-chlorophenyl)methyl]-N-ethyl-5-methoxypentan-1-amine
CID 62514731
2-[(3-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 62529325
2-benzyl-4-methyl-N-(2-methylpropyl)heptan-1-amine
CID 63496731
2-[(3-chlorophenyl)methyl]-5-methyl-N-(2-methylpropyl)hexan-1-amine
CID 63522996
1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene
CID 66048800
2-[(3-chlorophenyl)methyl]-4-ethyl-N-methyloctan-1-amine
CID 63522273
N-[1-(3-chlorophenyl)propan-2-yl]pentan-2-amine
CID 43694851
2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine
CID 62515777
2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
CID 106456686

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine (CID 55195075) is 2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine is CCCC(C)CC(CNCC)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine?
The InChIKey is QQDQGXRZQHFRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN/c1-4-7-14(3)10-16(13-19-5-2)11-15-8-6-9-17(18)12-15/h6,8-9,12,14,16,19H,4-5,7,10-11,13H2,1-3H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine?
2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine has a molecular weight of 281.87 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine is sourced from PubChem (CID 55195075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).