2-[7-(tert-butylamino)heptylamino]propane-2-thiol

C14H32N2S — CID 138467332

IUPAC2-[7-(tert-butylamino)heptylamino]propane-2-thiol
SMILESCC(C)(C)NCCCCCCCNC(C)(C)S
InChIInChI=1S/C14H32N2S/c1-13(2,3)15-11-9-7-6-8-10-12-16-14(4,5)17/h15-17H,6-12H2,1-5H3
InChIKeyWALRFPGJSMJXHM-UHFFFAOYSA-N
MW260.49 g/mol
LogP3.58
Rot. Bonds9

About 2-[7-(tert-butylamino)heptylamino]propane-2-thiol

2-[7-(tert-butylamino)heptylamino]propane-2-thiol (PubChem CID 138467332) has the molecular formula C14H32N2S and a molecular weight of 260.49 g/mol. Its IUPAC name is 2-[7-(tert-butylamino)heptylamino]propane-2-thiol.

Molecular Properties

Compound Name2-[7-(tert-butylamino)heptylamino]propane-2-thiol
PubChem CID138467332
Molecular FormulaC14H32N2S
Molecular Weight260.49 g/mol
Exact Mass260.23
IUPAC Name2-[7-(tert-butylamino)heptylamino]propane-2-thiol
SMILESCC(C)(C)NCCCCCCCNC(C)(C)S
InChIInChI=1S/C14H32N2S/c1-13(2,3)15-11-9-7-6-8-10-12-16-14(4,5)17/h15-17H,6-12H2,1-5H3
InChIKeyWALRFPGJSMJXHM-UHFFFAOYSA-N
XLogP3.58
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.49
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-tert-butylnonadecan-1-amine
CID 87846739
12-(tert-butylamino)dodecan-1-ol
CID 159274393
N-tert-butyltetradecan-1-amine;hydrochloride
CID 173037604
N-butyl-N'-tert-butyloctane-1,8-diamine
CID 159630261
N'-tert-butyl-N-cyclopropyloctane-1,8-diamine
CID 66338082
N-tert-butyl-5-ethylsulfonylpentan-1-amine
CID 65097015
N-tert-butyl-N',N'-bis(prop-2-enyl)pentane-1,5-diamine
CID 62440076
14-(tert-butylamino)-2,2-dimethyltetradecan-3-one
CID 58895700
8-(tert-butylamino)-2,2-dimethyloctan-3-one
CID 58895617
N-tert-butyl-5-(3,5-dimethylpiperidin-1-yl)pentan-1-amine
CID 55070235
N-(3-chloropropyl)-2-methylpropan-2-amine;hydrochloride
CID 71348051
(5S)-1-(tert-butylamino)decan-5-ol
CID 118890098

Frequently Asked Questions

What is the IUPAC name of 2-[7-(tert-butylamino)heptylamino]propane-2-thiol?
The IUPAC name of 2-[7-(tert-butylamino)heptylamino]propane-2-thiol (CID 138467332) is 2-[7-(tert-butylamino)heptylamino]propane-2-thiol.
What is the SMILES notation for 2-[7-(tert-butylamino)heptylamino]propane-2-thiol?
The canonical SMILES for 2-[7-(tert-butylamino)heptylamino]propane-2-thiol is CC(C)(C)NCCCCCCCNC(C)(C)S.
What is the InChIKey of 2-[7-(tert-butylamino)heptylamino]propane-2-thiol?
The InChIKey is WALRFPGJSMJXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N2S/c1-13(2,3)15-11-9-7-6-8-10-12-16-14(4,5)17/h15-17H,6-12H2,1-5H3.
What are the key properties of 2-[7-(tert-butylamino)heptylamino]propane-2-thiol?
2-[7-(tert-butylamino)heptylamino]propane-2-thiol has a molecular weight of 260.49 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(tert-butylamino)heptylamino]propane-2-thiol is sourced from PubChem (CID 138467332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).