N'-hex-5-yn-3-yl-2-propan-2-ylpropane-1,3-diamine

C12H24N2 — CID 107442743

IUPACN'-hex-5-yn-3-yl-2-propan-2-ylpropane-1,3-diamine
SMILESC#CCC(CC)NCC(CN)C(C)C
InChIInChI=1S/C12H24N2/c1-5-7-12(6-2)14-9-11(8-13)10(3)4/h1,10-12,14H,6-9,13H2,2-4H3
InChIKeyMPEDDTUXDKUMCJ-UHFFFAOYSA-N
MW196.34 g/mol
LogP1.61
Rot. Bonds7

About N'-hex-5-yn-3-yl-2-propan-2-ylpropane-1,3-diamine

N'-hex-5-yn-3-yl-2-propan-2-ylpropane-1,3-diamine (PubChem CID 107442743) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is N'-hex-5-yn-3-yl-2-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-hex-5-yn-3-yl-2-propan-2-ylpropane-1,3-diamine
PubChem CID107442743
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC NameN'-hex-5-yn-3-yl-2-propan-2-ylpropane-1,3-diamine
SMILESC#CCC(CC)NCC(CN)C(C)C
InChIInChI=1S/C12H24N2/c1-5-7-12(6-2)14-9-11(8-13)10(3)4/h1,10-12,14H,6-9,13H2,2-4H3
InChIKeyMPEDDTUXDKUMCJ-UHFFFAOYSA-N
XLogP1.61
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 51.61
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

N-ethylhex-5-yn-3-amine
CID 62233887
3-propan-2-ylhex-5-yn-1-amine
CID 163845420
N-pent-4-yn-2-ylpentan-3-amine
CID 115725330
2-(1-iodoethyl)pent-4-yn-1-amine
CID 174297451
N'-[1-(dimethylamino)propan-2-yl]-2-propan-2-ylpropane-1,3-diamine
CID 107442614
(3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide
CID 104864178
N-(cycloheptylmethyl)hex-5-yn-3-amine
CID 115685744
N-hex-5-yn-3-yl-4-methoxy-4-methylpentan-2-amine
CID 115723603
1-[(hex-5-yn-3-ylamino)methyl]cyclohexan-1-ol
CID 115663853
N'-[2-(diethylamino)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 107441031
3-methyl-N-pentan-3-yl-2-propan-2-ylbutan-1-amine
CID 102904025
2,3-dimethylhex-5-yn-1-amine
CID 81011283

Frequently Asked Questions

What is the IUPAC name of N'-hex-5-yn-3-yl-2-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N'-hex-5-yn-3-yl-2-propan-2-ylpropane-1,3-diamine (CID 107442743) is N'-hex-5-yn-3-yl-2-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N'-hex-5-yn-3-yl-2-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N'-hex-5-yn-3-yl-2-propan-2-ylpropane-1,3-diamine is C#CCC(CC)NCC(CN)C(C)C.
What is the InChIKey of N'-hex-5-yn-3-yl-2-propan-2-ylpropane-1,3-diamine?
The InChIKey is MPEDDTUXDKUMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-5-7-12(6-2)14-9-11(8-13)10(3)4/h1,10-12,14H,6-9,13H2,2-4H3.
What are the key properties of N'-hex-5-yn-3-yl-2-propan-2-ylpropane-1,3-diamine?
N'-hex-5-yn-3-yl-2-propan-2-ylpropane-1,3-diamine has a molecular weight of 196.34 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hex-5-yn-3-yl-2-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 107442743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).