2-benzylbuta-2,3-dien-1-amine;hydrochloride

C11H14ClN — CID 88786997

IUPAC2-benzylbuta-2,3-dien-1-amine;hydrochloride
SMILESC=C=C(CN)Cc1ccccc1.Cl
InChIInChI=1S/C11H13N.ClH/c1-2-10(9-12)8-11-6-4-3-5-7-11;/h3-7H,1,8-9,12H2;1H
InChIKeyWQUYDHXGIFVACI-UHFFFAOYSA-N
MW195.69 g/mol
LogP2.32
Rot. Bonds3

About 2-benzylbuta-2,3-dien-1-amine;hydrochloride

2-benzylbuta-2,3-dien-1-amine;hydrochloride (PubChem CID 88786997) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is 2-benzylbuta-2,3-dien-1-amine;hydrochloride.

Molecular Properties

Compound Name2-benzylbuta-2,3-dien-1-amine;hydrochloride
PubChem CID88786997
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC Name2-benzylbuta-2,3-dien-1-amine;hydrochloride
SMILESC=C=C(CN)Cc1ccccc1.Cl
InChIInChI=1S/C11H13N.ClH/c1-2-10(9-12)8-11-6-4-3-5-7-11;/h3-7H,1,8-9,12H2;1H
InChIKeyWQUYDHXGIFVACI-UHFFFAOYSA-N
XLogP2.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-benzylbuta-2,3-dien-1-amine
CID 12937829
(NE)-N-(1-amino-3-phenylpropan-2-ylidene)hydroxylamine;hydrochloride
CID 88690569
1,4-diphenylbut-2-ene-2,3-diamine
CID 67744417
[2-[(Z)-3-methyl-4-phenylbut-2-en-2-yl]phenyl]methanamine;hydrochloride
CID 173049535
CID 174688914
CID 174688914
azane;(E)-2-benzyl-3-fluoroprop-2-en-1-amine
CID 70522595
2-methylimino-2-(1-phenylbuta-2,3-dien-2-ylamino)acetamide
CID 176529425
1-phenylbut-3-yn-2-one
CID 15412866
(E)-1-phenylpropan-2-ylidenehydrazine
CID 15578189
ethene;3-phenylpropane-1,2-diamine
CID 175295695
formaldehyde;2-phenylacetic acid
CID 70638018
2-benzyl-3-phenylprop-1-ene-1,1-diamine
CID 23499817

Frequently Asked Questions

What is the IUPAC name of 2-benzylbuta-2,3-dien-1-amine;hydrochloride?
The IUPAC name of 2-benzylbuta-2,3-dien-1-amine;hydrochloride (CID 88786997) is 2-benzylbuta-2,3-dien-1-amine;hydrochloride.
What is the SMILES notation for 2-benzylbuta-2,3-dien-1-amine;hydrochloride?
The canonical SMILES for 2-benzylbuta-2,3-dien-1-amine;hydrochloride is C=C=C(CN)Cc1ccccc1.Cl.
What is the InChIKey of 2-benzylbuta-2,3-dien-1-amine;hydrochloride?
The InChIKey is WQUYDHXGIFVACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.ClH/c1-2-10(9-12)8-11-6-4-3-5-7-11;/h3-7H,1,8-9,12H2;1H.
What are the key properties of 2-benzylbuta-2,3-dien-1-amine;hydrochloride?
2-benzylbuta-2,3-dien-1-amine;hydrochloride has a molecular weight of 195.69 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylbuta-2,3-dien-1-amine;hydrochloride is sourced from PubChem (CID 88786997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).