(2S)-2-(benzylamino)-2-methylbut-3-en-1-ol

C12H17NO — CID 131187397

IUPAC(2S)-2-(benzylamino)-2-methylbut-3-en-1-ol
SMILESC=C[C@@](C)(CO)NCc1ccccc1
InChIInChI=1S/C12H17NO/c1-3-12(2,10-14)13-9-11-7-5-4-6-8-11/h3-8,13-14H,1,9-10H2,2H3/t12-/m0/s1
InChIKeyTXNZUUAUZQZBNS-LBPRGKRZSA-N
MW191.27 g/mol
LogP1.71
Rot. Bonds5

About (2S)-2-(benzylamino)-2-methylbut-3-en-1-ol

(2S)-2-(benzylamino)-2-methylbut-3-en-1-ol (PubChem CID 131187397) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-2-methylbut-3-en-1-ol.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-2-methylbut-3-en-1-ol
PubChem CID131187397
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(2S)-2-(benzylamino)-2-methylbut-3-en-1-ol
SMILESC=C[C@@](C)(CO)NCc1ccccc1
InChIInChI=1S/C12H17NO/c1-3-12(2,10-14)13-9-11-7-5-4-6-8-11/h3-8,13-14H,1,9-10H2,2H3/t12-/m0/s1
InChIKeyTXNZUUAUZQZBNS-LBPRGKRZSA-N
XLogP1.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylamino)-3-hydroxy-2-methylpropanenitrile
CID 130509146
1-(benzylamino)-2-methylbut-3-en-2-ol
CID 11263990
methyl (E)-4-(benzylamino)-4-methylpent-2-enoate
CID 15360341
N-benzyl-2-methylpropan-2-amine;guanidine
CID 161475592
2-(benzylamino)-2-(4-methylphenyl)propan-1-ol
CID 61045814
2-(benzylamino)-2-(4-ethylphenyl)propan-1-ol
CID 61045809
2-(benzylamino)-2-(2-fluorophenyl)propan-1-ol
CID 61046917
2-(benzylamino)-3-fluoro-2-(fluoromethyl)propan-1-ol
CID 11769859
(2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid
CID 124634017
4-[3-(benzylamino)-4-hydroxy-3-methylbutyl]phenol
CID 61046174
2-(benzylamino)-2-(2-methoxyphenyl)propan-1-ol
CID 61044896
methyl 2-(benzylamino)-2-methylpropanoate
CID 12707382

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-2-methylbut-3-en-1-ol?
The IUPAC name of (2S)-2-(benzylamino)-2-methylbut-3-en-1-ol (CID 131187397) is (2S)-2-(benzylamino)-2-methylbut-3-en-1-ol.
What is the SMILES notation for (2S)-2-(benzylamino)-2-methylbut-3-en-1-ol?
The canonical SMILES for (2S)-2-(benzylamino)-2-methylbut-3-en-1-ol is C=C[C@@](C)(CO)NCc1ccccc1.
What is the InChIKey of (2S)-2-(benzylamino)-2-methylbut-3-en-1-ol?
The InChIKey is TXNZUUAUZQZBNS-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-12(2,10-14)13-9-11-7-5-4-6-8-11/h3-8,13-14H,1,9-10H2,2H3/t12-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-2-methylbut-3-en-1-ol?
(2S)-2-(benzylamino)-2-methylbut-3-en-1-ol has a molecular weight of 191.27 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-2-methylbut-3-en-1-ol is sourced from PubChem (CID 131187397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).