4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine

C19H27N3OS — CID 21451705

IUPAC4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine
SMILESCCN(CC)CCCOc1ccccc1Sc1ccc(N)c(N)c1
InChIInChI=1S/C19H27N3OS/c1-3-22(4-2)12-7-13-23-18-8-5-6-9-19(18)24-15-10-11-16(20)17(21)14-15/h5-6,8-11,14H,3-4,7,12-13,20-21H2,1-2H3
InChIKeyUJRNFTOPAGGMJW-UHFFFAOYSA-N
MW345.51 g/mol
LogP4.11
Rot. Bonds9

About 4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine

4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine (PubChem CID 21451705) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine
PubChem CID21451705
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine
SMILESCCN(CC)CCCOc1ccccc1Sc1ccc(N)c(N)c1
InChIInChI=1S/C19H27N3OS/c1-3-22(4-2)12-7-13-23-18-8-5-6-9-19(18)24-15-10-11-16(20)17(21)14-15/h5-6,8-11,14H,3-4,7,12-13,20-21H2,1-2H3
InChIKeyUJRNFTOPAGGMJW-UHFFFAOYSA-N
XLogP4.11
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(dipropylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine
CID 21451641
4-[2-(2-piperidin-2-ylethoxy)phenyl]sulfanylbenzene-1,2-diamine
CID 54164808
4-(2-ethoxyphenyl)sulfanylaniline
CID 70586247
4-[3-[2-(dibutylamino)ethoxy]phenyl]sulfanylbenzene-1,2-diamine
CID 21451782
N,N-diethyl-3-(2-propan-2-ylphenoxy)propan-1-amine
CID 2263014
4-[2-(diethylamino)ethoxy]naphthalen-1-amine
CID 55228090
4-(2-methoxyphenyl)sulfanyl-2-methylaniline
CID 61298004
2-ethoxy-4-(2-methylphenyl)sulfanylaniline
CID 63677616
2-[3-(diethylamino)propoxy]-5-nitroaniline
CID 39222496
N,N-diethyl-5-(2-methylphenoxy)pentan-1-amine
CID 2058755
4-(2-phenylsulfanylphenoxy)butan-1-amine;hydrochloride
CID 71388517
6-(2-chlorophenoxy)-N,N-diethylhexan-1-amine
CID 2232650

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine?
The IUPAC name of 4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine (CID 21451705) is 4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine.
What is the SMILES notation for 4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine?
The canonical SMILES for 4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine is CCN(CC)CCCOc1ccccc1Sc1ccc(N)c(N)c1.
What is the InChIKey of 4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine?
The InChIKey is UJRNFTOPAGGMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-3-22(4-2)12-7-13-23-18-8-5-6-9-19(18)24-15-10-11-16(20)17(21)14-15/h5-6,8-11,14H,3-4,7,12-13,20-21H2,1-2H3.
What are the key properties of 4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine?
4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine has a molecular weight of 345.51 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(diethylamino)propoxy]phenyl]sulfanylbenzene-1,2-diamine is sourced from PubChem (CID 21451705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).