N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine

C18H29NS2 — CID 79961294

IUPACN-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C(C)(C)C)cc1)C1CSCCS1
InChIInChI=1S/C18H29NS2/c1-5-10-19-17(16-13-20-11-12-21-16)14-6-8-15(9-7-14)18(2,3)4/h6-9,16-17,19H,5,10-13H2,1-4H3
InChIKeyHZLNBCCFXCPFCR-UHFFFAOYSA-N
MW323.57 g/mol
LogP4.87
Rot. Bonds5

About N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine

N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine (PubChem CID 79961294) has the molecular formula C18H29NS2 and a molecular weight of 323.57 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
PubChem CID79961294
Molecular FormulaC18H29NS2
Molecular Weight323.57 g/mol
Exact Mass323.17
IUPAC NameN-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C(C)(C)C)cc1)C1CSCCS1
InChIInChI=1S/C18H29NS2/c1-5-10-19-17(16-13-20-11-12-21-16)14-6-8-15(9-7-14)18(2,3)4/h6-9,16-17,19H,5,10-13H2,1-4H3
InChIKeyHZLNBCCFXCPFCR-UHFFFAOYSA-N
XLogP4.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626646
N-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine
CID 79965561
N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 80626465
1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
CID 79965770
N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
CID 106645897
N-[1,4-dithian-2-yl-(3-methoxypyrazin-2-yl)methyl]propan-1-amine
CID 104515918
N-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114729996
N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627828
N-[2-(2,4-dichlorophenyl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79965753
N-[2-(3,4-difluorophenyl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 82923269
[(4-tert-butylphenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105260045
N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 80626433

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine (CID 79961294) is N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(C(C)(C)C)cc1)C1CSCCS1.
What is the InChIKey of N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine?
The InChIKey is HZLNBCCFXCPFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS2/c1-5-10-19-17(16-13-20-11-12-21-16)14-6-8-15(9-7-14)18(2,3)4/h6-9,16-17,19H,5,10-13H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine?
N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine has a molecular weight of 323.57 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 79961294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).