1,1-dimethoxyheptan-2-amine

C9H21NO2 — CID 79492627

IUPAC1,1-dimethoxyheptan-2-amine
SMILESCCCCCC(N)C(OC)OC
InChIInChI=1S/C9H21NO2/c1-4-5-6-7-8(10)9(11-2)12-3/h8-9H,4-7,10H2,1-3H3
InChIKeyBTRAEVOSRHLUFU-UHFFFAOYSA-N
MW175.27 g/mol
LogP1.51
Rot. Bonds7

About 1,1-dimethoxyheptan-2-amine

1,1-dimethoxyheptan-2-amine (PubChem CID 79492627) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is 1,1-dimethoxyheptan-2-amine.

Molecular Properties

Compound Name1,1-dimethoxyheptan-2-amine
PubChem CID79492627
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Name1,1-dimethoxyheptan-2-amine
SMILESCCCCCC(N)C(OC)OC
InChIInChI=1S/C9H21NO2/c1-4-5-6-7-8(10)9(11-2)12-3/h8-9H,4-7,10H2,1-3H3
InChIKeyBTRAEVOSRHLUFU-UHFFFAOYSA-N
XLogP1.51
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

hexadecane-6,7-diamine
CID 57245820
tritriacontane-16,17-diamine
CID 57106039
hexatriacontane-18,19-diamine
CID 57054547
hexadecane-4,5-diamine
CID 57310882
3-methyldecan-4-amine
CID 63719252
nonane-1,3,4-triamine
CID 140867802
(3R)-2-methylundecan-3-amine
CID 167260316
(2S)-2-aminoheptane-1,1-diol
CID 166719915
2-chloro-1,1-dimethoxynonane
CID 14619929
1,1-dimethoxybutan-2-amine;hydrochloride
CID 86775568
1,1-difluorodecan-2-amine
CID 103516493
3-aminooctan-2-ol
CID 14271184

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxyheptan-2-amine?
The IUPAC name of 1,1-dimethoxyheptan-2-amine (CID 79492627) is 1,1-dimethoxyheptan-2-amine.
What is the SMILES notation for 1,1-dimethoxyheptan-2-amine?
The canonical SMILES for 1,1-dimethoxyheptan-2-amine is CCCCCC(N)C(OC)OC.
What is the InChIKey of 1,1-dimethoxyheptan-2-amine?
The InChIKey is BTRAEVOSRHLUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2/c1-4-5-6-7-8(10)9(11-2)12-3/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 1,1-dimethoxyheptan-2-amine?
1,1-dimethoxyheptan-2-amine has a molecular weight of 175.27 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxyheptan-2-amine is sourced from PubChem (CID 79492627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).