(1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride

C13H17ClN2 — CID 171206886

IUPAC(1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1cn(C)c2ccccc12.Cl
InChIInChI=1S/C13H16N2.ClH/c1-3-6-12(14)11-9-15(2)13-8-5-4-7-10(11)13;/h3-5,7-9,12H,1,6,14H2,2H3;1H/t12-;/m1./s1
InChIKeyPVTRESYOMOZIAD-UTONKHPSSA-N
MW236.75 g/mol
LogP3.18
Rot. Bonds3

About (1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride

(1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride (PubChem CID 171206886) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is (1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride
PubChem CID171206886
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name(1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1cn(C)c2ccccc12.Cl
InChIInChI=1S/C13H16N2.ClH/c1-3-6-12(14)11-9-15(2)13-8-5-4-7-10(11)13;/h3-5,7-9,12H,1,6,14H2,2H3;1H/t12-;/m1./s1
InChIKeyPVTRESYOMOZIAD-UTONKHPSSA-N
XLogP3.18
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(1-methylindol-3-yl)pent-4-en-1-amine
CID 171226482
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CID 116932472
ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride
CID 171226492
(1S)-2,2-dimethyl-1-(1-methylindol-3-yl)propan-1-amine;hydrochloride
CID 171241948
1-methyl-3-propan-2-ylindole
CID 10942942
(1R)-2-amino-1-(1-methylindol-3-yl)ethanol
CID 39238214
methoxy-(1-methylindol-3-yl)methanamine
CID 116947283
4-[(1R)-1-aminobut-3-enyl]naphthalen-1-ol;hydrochloride
CID 171208887
(3R)-3-amino-2,2-dimethyl-3-(1-methylindol-3-yl)propan-1-ol;hydrochloride
CID 171241945
2-amino-1-(1-methylindol-3-yl)ethanethiol
CID 116868623
(1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride
CID 171205013
(1R)-2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propan-1-amine;hydrochloride
CID 171312426

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride (CID 171206886) is (1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1cn(C)c2ccccc12.Cl.
What is the InChIKey of (1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride?
The InChIKey is PVTRESYOMOZIAD-UTONKHPSSA-N. The full InChI is InChI=1S/C13H16N2.ClH/c1-3-6-12(14)11-9-15(2)13-8-5-4-7-10(11)13;/h3-5,7-9,12H,1,6,14H2,2H3;1H/t12-;/m1./s1.
What are the key properties of (1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride?
(1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride has a molecular weight of 236.75 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171206886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).