1-heptoxypentan-2-amine

C12H27NO — CID 62044754

IUPAC1-heptoxypentan-2-amine
SMILESCCCCCCCOCC(N)CCC
InChIInChI=1S/C12H27NO/c1-3-5-6-7-8-10-14-11-12(13)9-4-2/h12H,3-11,13H2,1-2H3
InChIKeyXXCRVDANAHSJRW-UHFFFAOYSA-N
MW201.35 g/mol
LogP3.10
Rot. Bonds10

About 1-heptoxypentan-2-amine

1-heptoxypentan-2-amine (PubChem CID 62044754) has the molecular formula C12H27NO and a molecular weight of 201.35 g/mol. Its IUPAC name is 1-heptoxypentan-2-amine.

Molecular Properties

Compound Name1-heptoxypentan-2-amine
PubChem CID62044754
Molecular FormulaC12H27NO
Molecular Weight201.35 g/mol
Exact Mass201.21
IUPAC Name1-heptoxypentan-2-amine
SMILESCCCCCCCOCC(N)CCC
InChIInChI=1S/C12H27NO/c1-3-5-6-7-8-10-14-11-12(13)9-4-2/h12H,3-11,13H2,1-2H3
InChIKeyXXCRVDANAHSJRW-UHFFFAOYSA-N
XLogP3.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-heptoxypentan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methoxy-3-pentoxypropan-2-amine
CID 107506771
1-[3-(2-aminoethoxy)propoxy]-3-tetradecoxypropan-2-amine
CID 141280671
1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine
CID 154403709
7-(2-aminobutoxy)heptan-3-amine
CID 174656192
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
5-octoxypentane-1,2-diamine
CID 20527044
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
1-ethoxypentan-2-amine
CID 62042543
(4R)-tridecan-4-amine
CID 150614684
6-(heptoxymethyl)tridecane
CID 87840359
9-(tetradecoxymethyl)nonadecane
CID 142746550
7-(nonoxymethyl)pentadecane
CID 86224814

Frequently Asked Questions

What is the IUPAC name of 1-heptoxypentan-2-amine?
The IUPAC name of 1-heptoxypentan-2-amine (CID 62044754) is 1-heptoxypentan-2-amine.
What is the SMILES notation for 1-heptoxypentan-2-amine?
The canonical SMILES for 1-heptoxypentan-2-amine is CCCCCCCOCC(N)CCC.
What is the InChIKey of 1-heptoxypentan-2-amine?
The InChIKey is XXCRVDANAHSJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO/c1-3-5-6-7-8-10-14-11-12(13)9-4-2/h12H,3-11,13H2,1-2H3.
What are the key properties of 1-heptoxypentan-2-amine?
1-heptoxypentan-2-amine has a molecular weight of 201.35 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxypentan-2-amine is sourced from PubChem (CID 62044754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).