[4-[2-[2-[4-(diaminomethyl)phenoxy]ethylsulfanyl]ethoxy]phenyl]methanediamine

C18H26N4O2S — CID 86574316

IUPAC[4-[2-[2-[4-(diaminomethyl)phenoxy]ethylsulfanyl]ethoxy]phenyl]methanediamine
SMILESNC(N)c1ccc(OCCSCCOc2ccc(C(N)N)cc2)cc1
InChIInChI=1S/C18H26N4O2S/c19-17(20)13-1-5-15(6-2-13)23-9-11-25-12-10-24-16-7-3-14(4-8-16)18(21)22/h1-8,17-18H,9-12,19-22H2
InChIKeyOWJXNWUUFXWIFW-UHFFFAOYSA-N
MW362.50 g/mol
LogP1.71
Rot. Bonds10

About [4-[2-[2-[4-(diaminomethyl)phenoxy]ethylsulfanyl]ethoxy]phenyl]methanediamine

[4-[2-[2-[4-(diaminomethyl)phenoxy]ethylsulfanyl]ethoxy]phenyl]methanediamine (PubChem CID 86574316) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is [4-[2-[2-[4-(diaminomethyl)phenoxy]ethylsulfanyl]ethoxy]phenyl]methanediamine.

Molecular Properties

Compound Name[4-[2-[2-[4-(diaminomethyl)phenoxy]ethylsulfanyl]ethoxy]phenyl]methanediamine
PubChem CID86574316
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name[4-[2-[2-[4-(diaminomethyl)phenoxy]ethylsulfanyl]ethoxy]phenyl]methanediamine
SMILESNC(N)c1ccc(OCCSCCOc2ccc(C(N)N)cc2)cc1
InChIInChI=1S/C18H26N4O2S/c19-17(20)13-1-5-15(6-2-13)23-9-11-25-12-10-24-16-7-3-14(4-8-16)18(21)22/h1-8,17-18H,9-12,19-22H2
InChIKeyOWJXNWUUFXWIFW-UHFFFAOYSA-N
XLogP1.71
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Related Compounds

Hexamidine
CID 65130
(4-Ethoxyphenyl)methanamine
CID 808423
(4-Phenoxyphenyl)methanamine
CID 2760343
[4-(Benzyloxy)phenyl]methanamine hydrochloride
CID 23372523
Thioamine
CID 9838405
[4-[4-(Thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanamine
CID 91844721
(4-Phenoxyphenyl)methylazanium
CID 7021744
trans-1,4-Bis[4-amidinophenoxy]-2-butene
CID 6473905
1,5-bis[4-(N-cyclohexylamidino)phenoxy]-3-tiapentane dihydrochloride
CID 54613225
[4-[(4-Methoxyphenyl)methoxy]phenyl]methanamine;hydrochloride
CID 145966790
4-(3-Phenylpropoxy)benzene-1-carbothioamide
CID 3987094
1-{4-[(3-Fluorobenzyl)oxy]phenyl}methanamine
CID 16772364

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[4-(diaminomethyl)phenoxy]ethylsulfanyl]ethoxy]phenyl]methanediamine?
The IUPAC name of [4-[2-[2-[4-(diaminomethyl)phenoxy]ethylsulfanyl]ethoxy]phenyl]methanediamine (CID 86574316) is [4-[2-[2-[4-(diaminomethyl)phenoxy]ethylsulfanyl]ethoxy]phenyl]methanediamine.
What is the SMILES notation for [4-[2-[2-[4-(diaminomethyl)phenoxy]ethylsulfanyl]ethoxy]phenyl]methanediamine?
The canonical SMILES for [4-[2-[2-[4-(diaminomethyl)phenoxy]ethylsulfanyl]ethoxy]phenyl]methanediamine is NC(N)c1ccc(OCCSCCOc2ccc(C(N)N)cc2)cc1.
What is the InChIKey of [4-[2-[2-[4-(diaminomethyl)phenoxy]ethylsulfanyl]ethoxy]phenyl]methanediamine?
The InChIKey is OWJXNWUUFXWIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c19-17(20)13-1-5-15(6-2-13)23-9-11-25-12-10-24-16-7-3-14(4-8-16)18(21)22/h1-8,17-18H,9-12,19-22H2.
What are the key properties of [4-[2-[2-[4-(diaminomethyl)phenoxy]ethylsulfanyl]ethoxy]phenyl]methanediamine?
[4-[2-[2-[4-(diaminomethyl)phenoxy]ethylsulfanyl]ethoxy]phenyl]methanediamine has a molecular weight of 362.50 g/mol, XLogP of 1.71, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[4-(diaminomethyl)phenoxy]ethylsulfanyl]ethoxy]phenyl]methanediamine is sourced from PubChem (CID 86574316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).