(1S)-1-(2,6-dichloro-3-pyridinyl)propane-1,3-diamine;hydrochloride

C8H12Cl3N3 — CID 171223118

IUPAC(1S)-1-(2,6-dichloro-3-pyridinyl)propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@H](N)c1ccc(Cl)nc1Cl
InChIInChI=1S/C8H11Cl2N3.ClH/c9-7-2-1-5(8(10)13-7)6(12)3-4-11;/h1-2,6H,3-4,11-12H2;1H/t6-;/m0./s1
InChIKeyYCWCBFAYSLGRNG-RGMNGODLSA-N
MW256.56 g/mol
LogP2.16
Rot. Bonds3

About (1S)-1-(2,6-dichloro-3-pyridinyl)propane-1,3-diamine;hydrochloride

(1S)-1-(2,6-dichloro-3-pyridinyl)propane-1,3-diamine;hydrochloride (PubChem CID 171223118) has the molecular formula C8H12Cl3N3 and a molecular weight of 256.56 g/mol. Its IUPAC name is (1S)-1-(2,6-dichloro-3-pyridinyl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,6-dichloro-3-pyridinyl)propane-1,3-diamine;hydrochloride
PubChem CID171223118
Molecular FormulaC8H12Cl3N3
Molecular Weight256.56 g/mol
Exact Mass255.01
IUPAC Name(1S)-1-(2,6-dichloro-3-pyridinyl)propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@H](N)c1ccc(Cl)nc1Cl
InChIInChI=1S/C8H11Cl2N3.ClH/c9-7-2-1-5(8(10)13-7)6(12)3-4-11;/h1-2,6H,3-4,11-12H2;1H/t6-;/m0./s1
InChIKeyYCWCBFAYSLGRNG-RGMNGODLSA-N
XLogP2.16
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.56
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2,6-dichloro-3-pyridinyl)propan-1-amine;hydrochloride
CID 171223124
(1S)-1-(2,6-dichloro-3-pyridinyl)-2-fluoroethanamine
CID 130613098
(1S)-1-(2,6-dichloro-3-pyridinyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171312995
(1R)-1-(2,6-dichloro-3-pyridinyl)prop-2-en-1-amine;hydrochloride
CID 171203557
ethyl (3S)-3-amino-3-(2,6-dichloro-3-pyridinyl)propanoate
CID 171223154
(1R)-1-(2,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171212529
(1R,2S)-1-amino-1-(2,6-dichloro-3-pyridinyl)propan-2-ol
CID 130618256
(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171223334
(1R)-1-(2,3-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171204529
2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
CID 171257185
(1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride
CID 171223288
(1R)-1-(2,5-dichlorophenyl)propane-1,3-diamine
CID 131122702

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-dichloro-3-pyridinyl)propane-1,3-diamine;hydrochloride?
The IUPAC name of (1S)-1-(2,6-dichloro-3-pyridinyl)propane-1,3-diamine;hydrochloride (CID 171223118) is (1S)-1-(2,6-dichloro-3-pyridinyl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,6-dichloro-3-pyridinyl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(2,6-dichloro-3-pyridinyl)propane-1,3-diamine;hydrochloride is Cl.NCC[C@H](N)c1ccc(Cl)nc1Cl.
What is the InChIKey of (1S)-1-(2,6-dichloro-3-pyridinyl)propane-1,3-diamine;hydrochloride?
The InChIKey is YCWCBFAYSLGRNG-RGMNGODLSA-N. The full InChI is InChI=1S/C8H11Cl2N3.ClH/c9-7-2-1-5(8(10)13-7)6(12)3-4-11;/h1-2,6H,3-4,11-12H2;1H/t6-;/m0./s1.
What are the key properties of (1S)-1-(2,6-dichloro-3-pyridinyl)propane-1,3-diamine;hydrochloride?
(1S)-1-(2,6-dichloro-3-pyridinyl)propane-1,3-diamine;hydrochloride has a molecular weight of 256.56 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,6-dichloro-3-pyridinyl)propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 171223118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).