(3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide

C14H26N2O — CID 104864178

IUPAC(3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide
SMILESC#CCC(CC)NC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C14H26N2O/c1-5-7-13(6-2)16-14(17)9-12(10-15)8-11(3)4/h1,11-13H,6-10,15H2,2-4H3,(H,16,17)/t12-,13?/m0/s1
InChIKeyVPDJLGXMDQFZCG-UEWDXFNNSA-N
MW238.37 g/mol
LogP1.92
Rot. Bonds8

About (3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide

(3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide (PubChem CID 104864178) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide
PubChem CID104864178
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name(3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide
SMILESC#CCC(CC)NC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C14H26N2O/c1-5-7-13(6-2)16-14(17)9-12(10-15)8-11(3)4/h1,11-13H,6-10,15H2,2-4H3,(H,16,17)/t12-,13?/m0/s1
InChIKeyVPDJLGXMDQFZCG-UEWDXFNNSA-N
XLogP1.92
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 51.92
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-hex-5-yn-3-yl-3-methylpentanamide
CID 114876499
N-hex-5-yn-3-yl-2-propan-2-yloxyacetamide
CID 115647124
methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate
CID 103954861
(2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid
CID 104864322
(3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide
CID 82937599
(2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid
CID 81087218
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
(3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide
CID 103307051
(2S)-2-amino-N-[2-(hex-5-yn-3-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 113477462
2-cyclopropyl-N-hex-5-yn-3-ylacetamide
CID 115647127
(2S,3S)-2-amino-N-hex-5-yn-3-yl-3-methylpentanamide
CID 104864186
(3S)-3-(aminomethyl)-5-methyl-N-propylsulfonylhexanamide
CID 103307564

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide?
The IUPAC name of (3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide (CID 104864178) is (3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide?
The canonical SMILES for (3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide is C#CCC(CC)NC(=O)C[C@@H](CN)CC(C)C.
What is the InChIKey of (3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide?
The InChIKey is VPDJLGXMDQFZCG-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H26N2O/c1-5-7-13(6-2)16-14(17)9-12(10-15)8-11(3)4/h1,11-13H,6-10,15H2,2-4H3,(H,16,17)/t12-,13?/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide?
(3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide has a molecular weight of 238.37 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide is sourced from PubChem (CID 104864178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).