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

C18H30ClNO — CID 63504029

IUPAC2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-methylheptan-1-amine
SMILESCCCC(C)CC(CNCCOC)Cc1cccc(Cl)c1
InChIInChI=1S/C18H30ClNO/c1-4-6-15(2)11-17(14-20-9-10-21-3)12-16-7-5-8-18(19)13-16/h5,7-8,13,15,17,20H,4,6,9-12,14H2,1-3H3
InChIKeyLLDFFRKGEOZRCH-UHFFFAOYSA-N
MW311.90 g/mol
LogP4.56
Rot. Bonds11

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

2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-methylheptan-1-amine (PubChem CID 63504029) has the molecular formula C18H30ClNO and a molecular weight of 311.90 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-methylheptan-1-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-methylheptan-1-amine
PubChem CID63504029
Molecular FormulaC18H30ClNO
Molecular Weight311.90 g/mol
Exact Mass311.20
IUPAC Name2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-methylheptan-1-amine
SMILESCCCC(C)CC(CNCCOC)Cc1cccc(Cl)c1
InChIInChI=1S/C18H30ClNO/c1-4-6-15(2)11-17(14-20-9-10-21-3)12-16-7-5-8-18(19)13-16/h5,7-8,13,15,17,20H,4,6,9-12,14H2,1-3H3
InChIKeyLLDFFRKGEOZRCH-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.90
LogP ≤ 54.56
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-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine
CID 55195075
2-[(3-chlorophenyl)methyl]-5-ethoxy-N-(2-methoxyethyl)pentan-1-amine
CID 65178041
4-(3-chlorophenyl)-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 64666080
2-[(3-chlorophenyl)methyl]-N-ethyl-5-methoxypentan-1-amine
CID 62514731
2-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine
CID 55134646
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
2-[(3-chlorophenyl)methyl]-3-methoxy-N-(2-methylpropyl)propan-1-amine
CID 103984352
2-benzyl-N-(2-methoxyethyl)-4-methylpentan-1-amine
CID 62725640
N-(2-methoxyethyl)-2-[(4-propan-2-ylphenyl)methyl]pentan-1-amine
CID 63503350
2-[(3-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 62529325
2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine
CID 106456966

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-methylheptan-1-amine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-methylheptan-1-amine (CID 63504029) is 2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-methylheptan-1-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-methylheptan-1-amine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-methylheptan-1-amine is CCCC(C)CC(CNCCOC)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-methylheptan-1-amine?
The InChIKey is LLDFFRKGEOZRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClNO/c1-4-6-15(2)11-17(14-20-9-10-21-3)12-16-7-5-8-18(19)13-16/h5,7-8,13,15,17,20H,4,6,9-12,14H2,1-3H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-methylheptan-1-amine?
2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-methylheptan-1-amine has a molecular weight of 311.90 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-methylheptan-1-amine is sourced from PubChem (CID 63504029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).