hept-6-yne-1,4-diamine

C7H14N2 — CID 174445118

IUPAChept-6-yne-1,4-diamine
SMILESC#CCC(N)CCCN
InChIInChI=1S/C7H14N2/c1-2-4-7(9)5-3-6-8/h1,7H,3-6,8-9H2
InChIKeyNFVOOXXGABHUHF-UHFFFAOYSA-N
MW126.20 g/mol
LogP0.08
Rot. Bonds4

About hept-6-yne-1,4-diamine

hept-6-yne-1,4-diamine (PubChem CID 174445118) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is hept-6-yne-1,4-diamine.

Molecular Properties

Compound Namehept-6-yne-1,4-diamine
PubChem CID174445118
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Namehept-6-yne-1,4-diamine
SMILESC#CCC(N)CCCN
InChIInChI=1S/C7H14N2/c1-2-4-7(9)5-3-6-8/h1,7H,3-6,8-9H2
InChIKeyNFVOOXXGABHUHF-UHFFFAOYSA-N
XLogP0.08
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tridecane-1,4,7,10,13-pentamine
CID 86224803
heptane-1,4,7-triamine;tetrahydrochloride
CID 172714614
octane-1,4,8-triamine
CID 18544198
(2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid
CID 175456295
pentacosane-1,13,25-triamine
CID 174653759
(2S)-2,5-diaminopentane-1-thiol
CID 175679057
hexane-1,4-diamine;hydrochloride
CID 118144198
heptane-1,4-diamine
CID 18547393
hexane-1,4-diamine;trihydrate
CID 173409010
hept-6-yne-2,4-diamine
CID 87584005
tridecane-1,4,7,10-tetramine
CID 175128174
1-N,1-N-dimethylpent-4-yne-1,2-diamine
CID 79095343

Frequently Asked Questions

What is the IUPAC name of hept-6-yne-1,4-diamine?
The IUPAC name of hept-6-yne-1,4-diamine (CID 174445118) is hept-6-yne-1,4-diamine.
What is the SMILES notation for hept-6-yne-1,4-diamine?
The canonical SMILES for hept-6-yne-1,4-diamine is C#CCC(N)CCCN.
What is the InChIKey of hept-6-yne-1,4-diamine?
The InChIKey is NFVOOXXGABHUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2/c1-2-4-7(9)5-3-6-8/h1,7H,3-6,8-9H2.
What are the key properties of hept-6-yne-1,4-diamine?
hept-6-yne-1,4-diamine has a molecular weight of 126.20 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-yne-1,4-diamine is sourced from PubChem (CID 174445118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).