(3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine

C16H28N2O2S — CID 141202422

IUPAC(3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine
SMILESCOCCN(CCOC)CC[C@@H](N)CSc1ccccc1
InChIInChI=1S/C16H28N2O2S/c1-19-12-10-18(11-13-20-2)9-8-15(17)14-21-16-6-4-3-5-7-16/h3-7,15H,8-14,17H2,1-2H3/t15-/m1/s1
InChIKeyRXRMQGHULAWURS-OAHLLOKOSA-N
MW312.48 g/mol
LogP2.09
Rot. Bonds12

About (3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine

(3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine (PubChem CID 141202422) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is (3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine.

Molecular Properties

Compound Name(3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine
PubChem CID141202422
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name(3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine
SMILESCOCCN(CCOC)CC[C@@H](N)CSc1ccccc1
InChIInChI=1S/C16H28N2O2S/c1-19-12-10-18(11-13-20-2)9-8-15(17)14-21-16-6-4-3-5-7-16/h3-7,15H,8-14,17H2,1-2H3/t15-/m1/s1
InChIKeyRXRMQGHULAWURS-OAHLLOKOSA-N
XLogP2.09
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine
CID 77220691
(3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine
CID 58080194
N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine
CID 66723752
1-phenylsulfanylbutan-2-amine
CID 24973194
4-(4-methoxyphenyl)-1-phenylsulfanylbutan-2-amine
CID 65444591
N'-hydroxy-3-[2-methoxyethyl(2-phenylsulfanylethyl)amino]propanimidamide
CID 79222130
1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine
CID 114856105
1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine
CID 114856036
1-(2-chlorophenyl)-N',N'-bis(2-methoxyethyl)propane-1,3-diamine
CID 62642834
4-methyl-1-phenylsulfanylpentan-2-amine
CID 65142507
5-phenyl-1-phenylsulfanylpentan-2-amine
CID 65141833
1-ethoxy-3-phenylsulfanylpropan-2-amine
CID 79573957

Frequently Asked Questions

What is the IUPAC name of (3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine?
The IUPAC name of (3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine (CID 141202422) is (3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine.
What is the SMILES notation for (3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine?
The canonical SMILES for (3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine is COCCN(CCOC)CC[C@@H](N)CSc1ccccc1.
What is the InChIKey of (3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine?
The InChIKey is RXRMQGHULAWURS-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-19-12-10-18(11-13-20-2)9-8-15(17)14-21-16-6-4-3-5-7-16/h3-7,15H,8-14,17H2,1-2H3/t15-/m1/s1.
What are the key properties of (3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine?
(3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine has a molecular weight of 312.48 g/mol, XLogP of 2.09, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine is sourced from PubChem (CID 141202422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).