[4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]phenyl]methanamine

C27H27N3O3 — CID 171358666

IUPAC[4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]phenyl]methanamine
SMILESNCc1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(CN)cc3)c2)cc1
InChIInChI=1S/C27H27N3O3/c28-16-19-1-7-22(8-2-19)31-25-13-26(32-23-9-3-20(17-29)4-10-23)15-27(14-25)33-24-11-5-21(18-30)6-12-24/h1-15H,16-18,28-30H2
InChIKeyVVUGURQNNBZXSZ-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.44
Rot. Bonds9

About [4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]phenyl]methanamine

[4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]phenyl]methanamine (PubChem CID 171358666) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is [4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]phenyl]methanamine
PubChem CID171358666
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name[4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]phenyl]methanamine
SMILESNCc1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(CN)cc3)c2)cc1
InChIInChI=1S/C27H27N3O3/c28-16-19-1-7-22(8-2-19)31-25-13-26(32-23-9-3-20(17-29)4-10-23)15-27(14-25)33-24-11-5-21(18-30)6-12-24/h1-15H,16-18,28-30H2
InChIKeyVVUGURQNNBZXSZ-UHFFFAOYSA-N
XLogP5.44
TPSA105.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4-Phenoxyphenyl)methanamine
CID 2760343
4-{3-[4-Amino(imino)methylphenoxy]phenoxy}phenyl-iminomethanamine
CID 10315612
(4-Phenoxyphenyl)methylazanium
CID 7021744
[4-[(4-Methoxyphenyl)methoxy]phenyl]methanamine;hydrochloride
CID 145966790
[4-[5-[4-(Diaminomethyl)phenoxy]pentoxy]phenyl]methanediamine
CID 59736591
[3-(3,5-Dimethoxyphenoxy)phenyl]methanamine
CID 63942718
(4-((5-(4-(Aminomethyl)phenoxy)pentyl)oxy)phenyl)methanamine
CID 14954099
4-[3,5-Bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
CID 139902623
4-[3,5-Bis[4-(aminomethyl)phenoxy]phenoxy]benzenecarboximidamide
CID 171355455
4-[3-[4-(Aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
CID 171356987
N-[(4-phenoxyphenyl)-sulfanylphosphinothioyl]-1-phenylmethanamine;phenylmethanamine
CID 145949094
[4-(3,5-Dimethoxyphenoxy)phenyl]methanamine hydrochloride
CID 110209404

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]phenyl]methanamine?
The IUPAC name of [4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]phenyl]methanamine (CID 171358666) is [4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]phenyl]methanamine.
What is the SMILES notation for [4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]phenyl]methanamine?
The canonical SMILES for [4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]phenyl]methanamine is NCc1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(CN)cc3)c2)cc1.
What is the InChIKey of [4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]phenyl]methanamine?
The InChIKey is VVUGURQNNBZXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c28-16-19-1-7-22(8-2-19)31-25-13-26(32-23-9-3-20(17-29)4-10-23)15-27(14-25)33-24-11-5-21(18-30)6-12-24/h1-15H,16-18,28-30H2.
What are the key properties of [4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]phenyl]methanamine?
[4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]phenyl]methanamine has a molecular weight of 441.53 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]phenyl]methanamine is sourced from PubChem (CID 171358666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).