N-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine

C21H45NS — CID 123345204

IUPACN-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine
SMILESCCCCN(C)C(CC)SCCCC(C)(CCCC)CC(C)C
InChIInChI=1S/C21H45NS/c1-8-11-14-21(6,18-19(4)5)15-13-17-23-20(10-3)22(7)16-12-9-2/h19-20H,8-18H2,1-7H3
InChIKeyMPHRHAUTFCYFFT-UHFFFAOYSA-N
MW343.67 g/mol
LogP7.21
Rot. Bonds15

About N-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine

N-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine (PubChem CID 123345204) has the molecular formula C21H45NS and a molecular weight of 343.67 g/mol. Its IUPAC name is N-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine
PubChem CID123345204
Molecular FormulaC21H45NS
Molecular Weight343.67 g/mol
Exact Mass343.33
IUPAC NameN-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine
SMILESCCCCN(C)C(CC)SCCCC(C)(CCCC)CC(C)C
InChIInChI=1S/C21H45NS/c1-8-11-14-21(6,18-19(4)5)15-13-17-23-20(10-3)22(7)16-12-9-2/h19-20H,8-18H2,1-7H3
InChIKeyMPHRHAUTFCYFFT-UHFFFAOYSA-N
XLogP7.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.67
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine?
The IUPAC name of N-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine (CID 123345204) is N-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine.
What is the SMILES notation for N-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine?
The canonical SMILES for N-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine is CCCCN(C)C(CC)SCCCC(C)(CCCC)CC(C)C.
What is the InChIKey of N-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine?
The InChIKey is MPHRHAUTFCYFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NS/c1-8-11-14-21(6,18-19(4)5)15-13-17-23-20(10-3)22(7)16-12-9-2/h19-20H,8-18H2,1-7H3.
What are the key properties of N-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine?
N-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine has a molecular weight of 343.67 g/mol, XLogP of 7.21, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine is sourced from PubChem (CID 123345204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).