3-propan-2-ylhex-5-yn-1-amine

C9H17N — CID 163845420

IUPAC3-propan-2-ylhex-5-yn-1-amine
SMILESC#CCC(CCN)C(C)C
InChIInChI=1S/C9H17N/c1-4-5-9(6-7-10)8(2)3/h1,8-9H,5-7,10H2,2-3H3
InChIKeyOPSDRBNFOSFWFU-UHFFFAOYSA-N
MW139.24 g/mol
LogP1.63
Rot. Bonds4

About 3-propan-2-ylhex-5-yn-1-amine

3-propan-2-ylhex-5-yn-1-amine (PubChem CID 163845420) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 3-propan-2-ylhex-5-yn-1-amine.

Molecular Properties

Compound Name3-propan-2-ylhex-5-yn-1-amine
PubChem CID163845420
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name3-propan-2-ylhex-5-yn-1-amine
SMILESC#CCC(CCN)C(C)C
InChIInChI=1S/C9H17N/c1-4-5-9(6-7-10)8(2)3/h1,8-9H,5-7,10H2,2-3H3
InChIKeyOPSDRBNFOSFWFU-UHFFFAOYSA-N
XLogP1.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-ylbutane-1,4-diamine
CID 55281823
2-(1-iodoethyl)pent-4-yn-1-amine
CID 174297451
5-amino-6-methylhept-1-yn-4-ol
CID 164658366
2,3-dimethylhex-5-yn-1-amine
CID 81011283
N'-hex-5-yn-3-yl-2-propan-2-ylpropane-1,3-diamine
CID 107442743
hept-6-yne-1,4-diamine
CID 174445118
(3S)-2-methylhex-5-yn-3-ol
CID 11789160
(2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid
CID 175456295
(2S)-2-amino-4-(2-aminoethyl)-5-methylhexanoic acid
CID 174848789
5-ethyl-7-methyl-4-propyloct-1-yne
CID 123153903
3-ethyl-4-methylhexan-1-amine
CID 123538643
1-amino-3-methyloct-7-yn-4-one
CID 116594988

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylhex-5-yn-1-amine?
The IUPAC name of 3-propan-2-ylhex-5-yn-1-amine (CID 163845420) is 3-propan-2-ylhex-5-yn-1-amine.
What is the SMILES notation for 3-propan-2-ylhex-5-yn-1-amine?
The canonical SMILES for 3-propan-2-ylhex-5-yn-1-amine is C#CCC(CCN)C(C)C.
What is the InChIKey of 3-propan-2-ylhex-5-yn-1-amine?
The InChIKey is OPSDRBNFOSFWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-4-5-9(6-7-10)8(2)3/h1,8-9H,5-7,10H2,2-3H3.
What are the key properties of 3-propan-2-ylhex-5-yn-1-amine?
3-propan-2-ylhex-5-yn-1-amine has a molecular weight of 139.24 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylhex-5-yn-1-amine is sourced from PubChem (CID 163845420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).