(4S)-N-(2,2-dimethylpropyl)-4-(methoxymethyl)heptan-1-amine

C14H31NO — CID 118890171

IUPAC(4S)-N-(2,2-dimethylpropyl)-4-(methoxymethyl)heptan-1-amine
SMILESCCC[C@@H](CCCNCC(C)(C)C)COC
InChIInChI=1S/C14H31NO/c1-6-8-13(11-16-5)9-7-10-15-12-14(2,3)4/h13,15H,6-12H2,1-5H3/t13-/m0/s1
InChIKeyOPWXRMTYLWNRJL-ZDUSSCGKSA-N
MW229.41 g/mol
LogP3.46
Rot. Bonds9

About (4S)-N-(2,2-dimethylpropyl)-4-(methoxymethyl)heptan-1-amine

(4S)-N-(2,2-dimethylpropyl)-4-(methoxymethyl)heptan-1-amine (PubChem CID 118890171) has the molecular formula C14H31NO and a molecular weight of 229.41 g/mol. Its IUPAC name is (4S)-N-(2,2-dimethylpropyl)-4-(methoxymethyl)heptan-1-amine.

Molecular Properties

Compound Name(4S)-N-(2,2-dimethylpropyl)-4-(methoxymethyl)heptan-1-amine
PubChem CID118890171
Molecular FormulaC14H31NO
Molecular Weight229.41 g/mol
Exact Mass229.24
IUPAC Name(4S)-N-(2,2-dimethylpropyl)-4-(methoxymethyl)heptan-1-amine
SMILESCCC[C@@H](CCCNCC(C)(C)C)COC
InChIInChI=1S/C14H31NO/c1-6-8-13(11-16-5)9-7-10-15-12-14(2,3)4/h13,15H,6-12H2,1-5H3/t13-/m0/s1
InChIKeyOPWXRMTYLWNRJL-ZDUSSCGKSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2,2-dimethylpropyl)-4-(methoxymethyl)heptan-1-amine?
The IUPAC name of (4S)-N-(2,2-dimethylpropyl)-4-(methoxymethyl)heptan-1-amine (CID 118890171) is (4S)-N-(2,2-dimethylpropyl)-4-(methoxymethyl)heptan-1-amine.
What is the SMILES notation for (4S)-N-(2,2-dimethylpropyl)-4-(methoxymethyl)heptan-1-amine?
The canonical SMILES for (4S)-N-(2,2-dimethylpropyl)-4-(methoxymethyl)heptan-1-amine is CCC[C@@H](CCCNCC(C)(C)C)COC.
What is the InChIKey of (4S)-N-(2,2-dimethylpropyl)-4-(methoxymethyl)heptan-1-amine?
The InChIKey is OPWXRMTYLWNRJL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H31NO/c1-6-8-13(11-16-5)9-7-10-15-12-14(2,3)4/h13,15H,6-12H2,1-5H3/t13-/m0/s1.
What are the key properties of (4S)-N-(2,2-dimethylpropyl)-4-(methoxymethyl)heptan-1-amine?
(4S)-N-(2,2-dimethylpropyl)-4-(methoxymethyl)heptan-1-amine has a molecular weight of 229.41 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2,2-dimethylpropyl)-4-(methoxymethyl)heptan-1-amine is sourced from PubChem (CID 118890171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).