1-(1-amino-4-methoxybutyl)-N,N-dimethylcycloheptan-1-amine

C14H30N2O — CID 114856330

IUPAC1-(1-amino-4-methoxybutyl)-N,N-dimethylcycloheptan-1-amine
SMILESCOCCCC(N)C1(N(C)C)CCCCCC1
InChIInChI=1S/C14H30N2O/c1-16(2)14(10-6-4-5-7-11-14)13(15)9-8-12-17-3/h13H,4-12,15H2,1-3H3
InChIKeyFCDADMTWERPALK-UHFFFAOYSA-N
MW242.41 g/mol
LogP2.39
Rot. Bonds6

About 1-(1-amino-4-methoxybutyl)-N,N-dimethylcycloheptan-1-amine

1-(1-amino-4-methoxybutyl)-N,N-dimethylcycloheptan-1-amine (PubChem CID 114856330) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-(1-amino-4-methoxybutyl)-N,N-dimethylcycloheptan-1-amine.

Molecular Properties

Compound Name1-(1-amino-4-methoxybutyl)-N,N-dimethylcycloheptan-1-amine
PubChem CID114856330
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name1-(1-amino-4-methoxybutyl)-N,N-dimethylcycloheptan-1-amine
SMILESCOCCCC(N)C1(N(C)C)CCCCCC1
InChIInChI=1S/C14H30N2O/c1-16(2)14(10-6-4-5-7-11-14)13(15)9-8-12-17-3/h13H,4-12,15H2,1-3H3
InChIKeyFCDADMTWERPALK-UHFFFAOYSA-N
XLogP2.39
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-4-methoxybutyl)-N,N-dimethylcycloheptan-1-amine?
The IUPAC name of 1-(1-amino-4-methoxybutyl)-N,N-dimethylcycloheptan-1-amine (CID 114856330) is 1-(1-amino-4-methoxybutyl)-N,N-dimethylcycloheptan-1-amine.
What is the SMILES notation for 1-(1-amino-4-methoxybutyl)-N,N-dimethylcycloheptan-1-amine?
The canonical SMILES for 1-(1-amino-4-methoxybutyl)-N,N-dimethylcycloheptan-1-amine is COCCCC(N)C1(N(C)C)CCCCCC1.
What is the InChIKey of 1-(1-amino-4-methoxybutyl)-N,N-dimethylcycloheptan-1-amine?
The InChIKey is FCDADMTWERPALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O/c1-16(2)14(10-6-4-5-7-11-14)13(15)9-8-12-17-3/h13H,4-12,15H2,1-3H3.
What are the key properties of 1-(1-amino-4-methoxybutyl)-N,N-dimethylcycloheptan-1-amine?
1-(1-amino-4-methoxybutyl)-N,N-dimethylcycloheptan-1-amine has a molecular weight of 242.41 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-4-methoxybutyl)-N,N-dimethylcycloheptan-1-amine is sourced from PubChem (CID 114856330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).