2-[3-[3-amino-2-(aminomethyl)-2-methylpropyl]sulfanylpropylsulfanylmethyl]-2-methylpropane-1,3-diamine

C13H32N4S2 — CID 101343383

IUPAC2-[3-[3-amino-2-(aminomethyl)-2-methylpropyl]sulfanylpropylsulfanylmethyl]-2-methylpropane-1,3-diamine
SMILESCC(CN)(CN)CSCCCSCC(C)(CN)CN
InChIInChI=1S/C13H32N4S2/c1-12(6-14,7-15)10-18-4-3-5-19-11-13(2,8-16)9-17/h3-11,14-17H2,1-2H3
InChIKeyZNNHOFHFKFXCQZ-UHFFFAOYSA-N
MW308.56 g/mol
LogP0.69
Rot. Bonds12

About 2-[3-[3-amino-2-(aminomethyl)-2-methylpropyl]sulfanylpropylsulfanylmethyl]-2-methylpropane-1,3-diamine

2-[3-[3-amino-2-(aminomethyl)-2-methylpropyl]sulfanylpropylsulfanylmethyl]-2-methylpropane-1,3-diamine (PubChem CID 101343383) has the molecular formula C13H32N4S2 and a molecular weight of 308.56 g/mol. Its IUPAC name is 2-[3-[3-amino-2-(aminomethyl)-2-methylpropyl]sulfanylpropylsulfanylmethyl]-2-methylpropane-1,3-diamine.

Molecular Properties

Compound Name2-[3-[3-amino-2-(aminomethyl)-2-methylpropyl]sulfanylpropylsulfanylmethyl]-2-methylpropane-1,3-diamine
PubChem CID101343383
Molecular FormulaC13H32N4S2
Molecular Weight308.56 g/mol
Exact Mass308.21
IUPAC Name2-[3-[3-amino-2-(aminomethyl)-2-methylpropyl]sulfanylpropylsulfanylmethyl]-2-methylpropane-1,3-diamine
SMILESCC(CN)(CN)CSCCCSCC(C)(CN)CN
InChIInChI=1S/C13H32N4S2/c1-12(6-14,7-15)10-18-4-3-5-19-11-13(2,8-16)9-17/h3-11,14-17H2,1-2H3
InChIKeyZNNHOFHFKFXCQZ-UHFFFAOYSA-N
XLogP0.69
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.56
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane
CID 11602473
1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol
CID 66216823
1-heptylsulfanyl-2-methylpropan-2-amine
CID 66228782
1-(2-fluoroethylsulfanyl)-2-methylpropan-2-amine
CID 80696277
6-(2-amino-2-methylpropyl)sulfanylhexan-1-ol
CID 23615100
1-(2,2-dimethylpropylsulfanyl)pentadecane
CID 54178193
2-(2,2-difluoropropylsulfanyl)ethanamine;hydrochloride
CID 130237508
methyl 3-(3-aminopropylsulfanyl)-2,2-dimethylpropanoate
CID 79630231
2-(aminomethyl)-4-ethylsulfanyl-2-methylbutan-1-ol
CID 106506313
1-amino-3-butylsulfanyl-2-cyclopropylpropan-2-ol
CID 64814258
2-(aminomethyl)-2-methylpropane-1,3-diamine;2-(aminomethyl)propane-1,3-diamine
CID 158675128
4-(2-amino-2-methylpropyl)sulfanylbutanoic acid
CID 66228735

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-2-(aminomethyl)-2-methylpropyl]sulfanylpropylsulfanylmethyl]-2-methylpropane-1,3-diamine?
The IUPAC name of 2-[3-[3-amino-2-(aminomethyl)-2-methylpropyl]sulfanylpropylsulfanylmethyl]-2-methylpropane-1,3-diamine (CID 101343383) is 2-[3-[3-amino-2-(aminomethyl)-2-methylpropyl]sulfanylpropylsulfanylmethyl]-2-methylpropane-1,3-diamine.
What is the SMILES notation for 2-[3-[3-amino-2-(aminomethyl)-2-methylpropyl]sulfanylpropylsulfanylmethyl]-2-methylpropane-1,3-diamine?
The canonical SMILES for 2-[3-[3-amino-2-(aminomethyl)-2-methylpropyl]sulfanylpropylsulfanylmethyl]-2-methylpropane-1,3-diamine is CC(CN)(CN)CSCCCSCC(C)(CN)CN.
What is the InChIKey of 2-[3-[3-amino-2-(aminomethyl)-2-methylpropyl]sulfanylpropylsulfanylmethyl]-2-methylpropane-1,3-diamine?
The InChIKey is ZNNHOFHFKFXCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H32N4S2/c1-12(6-14,7-15)10-18-4-3-5-19-11-13(2,8-16)9-17/h3-11,14-17H2,1-2H3.
What are the key properties of 2-[3-[3-amino-2-(aminomethyl)-2-methylpropyl]sulfanylpropylsulfanylmethyl]-2-methylpropane-1,3-diamine?
2-[3-[3-amino-2-(aminomethyl)-2-methylpropyl]sulfanylpropylsulfanylmethyl]-2-methylpropane-1,3-diamine has a molecular weight of 308.56 g/mol, XLogP of 0.69, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-amino-2-(aminomethyl)-2-methylpropyl]sulfanylpropylsulfanylmethyl]-2-methylpropane-1,3-diamine is sourced from PubChem (CID 101343383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).