(1S)-1-(3,5-dichloro-4-pyridinyl)but-3-en-1-amine

C9H10Cl2N2 — CID 131186746

IUPAC(1S)-1-(3,5-dichloro-4-pyridinyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1c(Cl)cncc1Cl
InChIInChI=1S/C9H10Cl2N2/c1-2-3-8(12)9-6(10)4-13-5-7(9)11/h2,4-5,8H,1,3,12H2/t8-/m0/s1
InChIKeyFCUNHGQWRIZATP-QMMMGPOBSA-N
MW217.10 g/mol
LogP2.96
Rot. Bonds3

About (1S)-1-(3,5-dichloro-4-pyridinyl)but-3-en-1-amine

(1S)-1-(3,5-dichloro-4-pyridinyl)but-3-en-1-amine (PubChem CID 131186746) has the molecular formula C9H10Cl2N2 and a molecular weight of 217.10 g/mol. Its IUPAC name is (1S)-1-(3,5-dichloro-4-pyridinyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(3,5-dichloro-4-pyridinyl)but-3-en-1-amine
PubChem CID131186746
Molecular FormulaC9H10Cl2N2
Molecular Weight217.10 g/mol
Exact Mass216.02
IUPAC Name(1S)-1-(3,5-dichloro-4-pyridinyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1c(Cl)cncc1Cl
InChIInChI=1S/C9H10Cl2N2/c1-2-3-8(12)9-6(10)4-13-5-7(9)11/h2,4-5,8H,1,3,12H2/t8-/m0/s1
InChIKeyFCUNHGQWRIZATP-QMMMGPOBSA-N
XLogP2.96
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.10
LogP ≤ 52.96
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

(1R)-1-(5-chloro-3-pyridinyl)but-3-en-1-amine
CID 55292253
(1S)-2-cyclopropyl-1-(3,5-dichloro-4-pyridinyl)ethanamine
CID 130917410
(3S)-3-amino-3-(3,5-dichloro-4-pyridinyl)propan-1-ol;hydrochloride
CID 171224260
(1R)-1-(3,5-dichloro-4-pyridinyl)-3-fluoropropan-1-amine;hydrochloride
CID 171204667
(1R)-1-(3,5-dichloro-4-pyridinyl)-3-methylbutan-1-amine;hydrochloride
CID 171204661
(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171215629
1-pyrimidin-5-ylbut-3-en-1-amine
CID 55296439
(1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine
CID 130701468
(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171224240
(1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride
CID 171198788
4-[(1R)-1-aminobut-3-enyl]-2,6-dichloroaniline
CID 131172310
1-(2-chlorophenyl)but-3-en-1-amine
CID 15322297

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-dichloro-4-pyridinyl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(3,5-dichloro-4-pyridinyl)but-3-en-1-amine (CID 131186746) is (1S)-1-(3,5-dichloro-4-pyridinyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(3,5-dichloro-4-pyridinyl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(3,5-dichloro-4-pyridinyl)but-3-en-1-amine is C=CC[C@H](N)c1c(Cl)cncc1Cl.
What is the InChIKey of (1S)-1-(3,5-dichloro-4-pyridinyl)but-3-en-1-amine?
The InChIKey is FCUNHGQWRIZATP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10Cl2N2/c1-2-3-8(12)9-6(10)4-13-5-7(9)11/h2,4-5,8H,1,3,12H2/t8-/m0/s1.
What are the key properties of (1S)-1-(3,5-dichloro-4-pyridinyl)but-3-en-1-amine?
(1S)-1-(3,5-dichloro-4-pyridinyl)but-3-en-1-amine has a molecular weight of 217.10 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,5-dichloro-4-pyridinyl)but-3-en-1-amine is sourced from PubChem (CID 131186746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).