N-[1-(1-adamantyl)ethyl]-3-methylsulfanylpropan-1-amine

C16H29NS — CID 43078625

IUPACN-[1-(1-adamantyl)ethyl]-3-methylsulfanylpropan-1-amine
SMILESCSCCCNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H29NS/c1-12(17-4-3-5-18-2)16-9-13-6-14(10-16)8-15(7-13)11-16/h12-15,17H,3-11H2,1-2H3
InChIKeySECAZUINWOWOQQ-UHFFFAOYSA-N
MW267.48 g/mol
LogP3.93
Rot. Bonds6

About N-[1-(1-adamantyl)ethyl]-3-methylsulfanylpropan-1-amine

N-[1-(1-adamantyl)ethyl]-3-methylsulfanylpropan-1-amine (PubChem CID 43078625) has the molecular formula C16H29NS and a molecular weight of 267.48 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3-methylsulfanylpropan-1-amine
PubChem CID43078625
Molecular FormulaC16H29NS
Molecular Weight267.48 g/mol
Exact Mass267.20
IUPAC NameN-[1-(1-adamantyl)ethyl]-3-methylsulfanylpropan-1-amine
SMILESCSCCCNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H29NS/c1-12(17-4-3-5-18-2)16-9-13-6-14(10-16)8-15(7-13)11-16/h12-15,17H,3-11H2,1-2H3
InChIKeySECAZUINWOWOQQ-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3-methylsulfanylpropan-1-amine (CID 43078625) is N-[1-(1-adamantyl)ethyl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3-methylsulfanylpropan-1-amine is CSCCCNC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3-methylsulfanylpropan-1-amine?
The InChIKey is SECAZUINWOWOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NS/c1-12(17-4-3-5-18-2)16-9-13-6-14(10-16)8-15(7-13)11-16/h12-15,17H,3-11H2,1-2H3.
What are the key properties of N-[1-(1-adamantyl)ethyl]-3-methylsulfanylpropan-1-amine?
N-[1-(1-adamantyl)ethyl]-3-methylsulfanylpropan-1-amine has a molecular weight of 267.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 43078625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).