(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride

C10H15ClN2O2 — CID 171224743

IUPAC(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@H](N)c1cccc2c1OCO2
InChIInChI=1S/C10H14N2O2.ClH/c11-5-4-8(12)7-2-1-3-9-10(7)14-6-13-9;/h1-3,8H,4-6,11-12H2;1H/t8-;/m0./s1
InChIKeyJWUBGUDXNIFCRS-QRPNPIFTSA-N
MW230.69 g/mol
LogP1.19
Rot. Bonds3

About (1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride

(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride (PubChem CID 171224743) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.69 g/mol. Its IUPAC name is (1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
PubChem CID171224743
Molecular FormulaC10H15ClN2O2
Molecular Weight230.69 g/mol
Exact Mass230.08
IUPAC Name(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@H](N)c1cccc2c1OCO2
InChIInChI=1S/C10H14N2O2.ClH/c11-5-4-8(12)7-2-1-3-9-10(7)14-6-13-9;/h1-3,8H,4-6,11-12H2;1H/t8-;/m0./s1
InChIKeyJWUBGUDXNIFCRS-QRPNPIFTSA-N
XLogP1.19
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171205188
(1R)-1-(1,3-benzodioxol-4-yl)propan-1-amine;hydrochloride
CID 171205176
(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
1-(1,3-benzodioxol-4-yl)propan-1-amine
CID 55283444
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine
CID 130692389
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile
CID 130857097
(4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride
CID 171233250
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
CID 171244023
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride
CID 171213621
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
CID 171264923
(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol
CID 131279088

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride?
The IUPAC name of (1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride (CID 171224743) is (1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride is Cl.NCC[C@H](N)c1cccc2c1OCO2.
What is the InChIKey of (1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride?
The InChIKey is JWUBGUDXNIFCRS-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H14N2O2.ClH/c11-5-4-8(12)7-2-1-3-9-10(7)14-6-13-9;/h1-3,8H,4-6,11-12H2;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride?
(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride has a molecular weight of 230.69 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 171224743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).