(E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol

C5H11ClN2O — CID 138528267

IUPAC(E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol
SMILESCN/C=C(/N)CC(O)Cl
InChIInChI=1S/C5H11ClN2O/c1-8-3-4(7)2-5(6)9/h3,5,8-9H,2,7H2,1H3/b4-3+
InChIKeyNTVNCDJWWCKHGO-ONEGZZNKSA-N
MW150.61 g/mol
LogP-0.05
Rot. Bonds3

About (E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol

(E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol (PubChem CID 138528267) has the molecular formula C5H11ClN2O and a molecular weight of 150.61 g/mol. Its IUPAC name is (E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol.

Molecular Properties

Compound Name(E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol
PubChem CID138528267
Molecular FormulaC5H11ClN2O
Molecular Weight150.61 g/mol
Exact Mass150.06
IUPAC Name(E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol
SMILESCN/C=C(/N)CC(O)Cl
InChIInChI=1S/C5H11ClN2O/c1-8-3-4(7)2-5(6)9/h3,5,8-9H,2,7H2,1H3/b4-3+
InChIKeyNTVNCDJWWCKHGO-ONEGZZNKSA-N
XLogP-0.05
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.61
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;(Z)-1-N-methylbut-1-ene-1,2,4-triamine
CID 142951523
N-methylmethanamine;pentan-3-ol
CID 143532118
2-chloropropane;bis(N-methylmethanamine)
CID 88525662
aminomethyl-dihydroxy-methylphosphanium
CID 6395030
4-aminopent-4-en-2-ol
CID 88961101
N'-methyl-3-(methylamino)-2-(methylaminomethylidene)butanimidamide
CID 163660233
ethane;(E)-2-methyl-1-(methylamino)pent-1-en-3-ol
CID 166484187
(6S)-6-[(Z)-2-amino-3-(methylamino)prop-2-enyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 166480152
tetrakis(aminomethyl-dihydroxy-methylphosphanium);manganese;tetrahydrate
CID 6395069
(Z)-4-methyl-1-N-[[methyl(propan-2-yl)amino]methyl]hex-1-ene-1,2-diamine
CID 156818494
1-chloropent-3-en-1-ol
CID 154207104
(E,2S,3S)-2-amino-4-ethenylhex-4-en-3-ol;ethene
CID 142354278

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol?
The IUPAC name of (E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol (CID 138528267) is (E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol.
What is the SMILES notation for (E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol?
The canonical SMILES for (E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol is CN/C=C(/N)CC(O)Cl.
What is the InChIKey of (E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol?
The InChIKey is NTVNCDJWWCKHGO-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H11ClN2O/c1-8-3-4(7)2-5(6)9/h3,5,8-9H,2,7H2,1H3/b4-3+.
What are the key properties of (E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol?
(E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol has a molecular weight of 150.61 g/mol, XLogP of -0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-1-chloro-4-(methylamino)but-3-en-1-ol is sourced from PubChem (CID 138528267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).