(2S)-1-methoxy-N-(2-methylpropyl)but-3-yn-2-amine

C9H17NO — CID 167274032

IUPAC(2S)-1-methoxy-N-(2-methylpropyl)but-3-yn-2-amine
SMILESC#C[C@@H](COC)NCC(C)C
InChIInChI=1S/C9H17NO/c1-5-9(7-11-4)10-6-8(2)3/h1,8-10H,6-7H2,2-4H3/t9-/m0/s1
InChIKeyRZDGRCWGOLMICO-VIFPVBQESA-N
MW155.24 g/mol
LogP0.88
Rot. Bonds5

About (2S)-1-methoxy-N-(2-methylpropyl)but-3-yn-2-amine

(2S)-1-methoxy-N-(2-methylpropyl)but-3-yn-2-amine (PubChem CID 167274032) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (2S)-1-methoxy-N-(2-methylpropyl)but-3-yn-2-amine.

Molecular Properties

Compound Name(2S)-1-methoxy-N-(2-methylpropyl)but-3-yn-2-amine
PubChem CID167274032
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(2S)-1-methoxy-N-(2-methylpropyl)but-3-yn-2-amine
SMILESC#C[C@@H](COC)NCC(C)C
InChIInChI=1S/C9H17NO/c1-5-9(7-11-4)10-6-8(2)3/h1,8-10H,6-7H2,2-4H3/t9-/m0/s1
InChIKeyRZDGRCWGOLMICO-VIFPVBQESA-N
XLogP0.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpropyl)hex-1-yn-3-amine
CID 107234224
N-ethyl-6-methoxy-5-methylhex-1-yn-3-amine
CID 105158261
4-methyl-N-(2-methylpropyl)pent-1-yn-3-amine
CID 126658180
1-methoxy-3-methyl-N-prop-2-ynylbutan-2-amine
CID 65047566
N-(1-methoxypropan-2-yl)hex-1-yn-3-amine
CID 103520528
2,2,2-trifluoro-N-(1-methoxybut-3-yn-2-yl)acetamide
CID 130927350
1-(pent-1-yn-3-ylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 114161170
4-methoxy-3-methyl-N-pent-1-yn-3-ylbutanamide
CID 103578918
1-methoxybut-3-yn-2-ylphosphane
CID 123631279
CID 59269731
CID 59269731
N-(2-chloro-3-methoxypropyl)-2-methylpropan-1-amine
CID 65023756
(2R,3S)-3-methoxy-N-(2-methylpropyl)butan-2-amine
CID 166556352

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methoxy-N-(2-methylpropyl)but-3-yn-2-amine?
The IUPAC name of (2S)-1-methoxy-N-(2-methylpropyl)but-3-yn-2-amine (CID 167274032) is (2S)-1-methoxy-N-(2-methylpropyl)but-3-yn-2-amine.
What is the SMILES notation for (2S)-1-methoxy-N-(2-methylpropyl)but-3-yn-2-amine?
The canonical SMILES for (2S)-1-methoxy-N-(2-methylpropyl)but-3-yn-2-amine is C#C[C@@H](COC)NCC(C)C.
What is the InChIKey of (2S)-1-methoxy-N-(2-methylpropyl)but-3-yn-2-amine?
The InChIKey is RZDGRCWGOLMICO-VIFPVBQESA-N. The full InChI is InChI=1S/C9H17NO/c1-5-9(7-11-4)10-6-8(2)3/h1,8-10H,6-7H2,2-4H3/t9-/m0/s1.
What are the key properties of (2S)-1-methoxy-N-(2-methylpropyl)but-3-yn-2-amine?
(2S)-1-methoxy-N-(2-methylpropyl)but-3-yn-2-amine has a molecular weight of 155.24 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methoxy-N-(2-methylpropyl)but-3-yn-2-amine is sourced from PubChem (CID 167274032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).