[4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine

C20H30N4O2 — CID 100964833

IUPAC[4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine
SMILESNC(N)c1ccc(OCCCCCCOc2ccc(C(N)N)cc2)cc1
InChIInChI=1S/C20H30N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12,19-20H,1-4,13-14,21-24H2
InChIKeyDEXXYVJACPOWCR-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.54
Rot. Bonds11

About [4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine

[4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine (PubChem CID 100964833) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is [4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine.

Molecular Properties

Compound Name[4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine
PubChem CID100964833
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name[4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine
SMILESNC(N)c1ccc(OCCCCCCOc2ccc(C(N)N)cc2)cc1
InChIInChI=1S/C20H30N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12,19-20H,1-4,13-14,21-24H2
InChIKeyDEXXYVJACPOWCR-UHFFFAOYSA-N
XLogP2.54
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

4-[5-[4-(diaminomethyl)phenoxy]pentoxy]benzenecarboximidamide
CID 146331992
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
6-(4-butan-2-ylphenoxy)hexan-3-amine
CID 107664234
1-(4-hept-6-enoxyphenyl)ethanamine
CID 107006007
3-amino-3-(4-decoxyphenyl)propan-1-ol
CID 170874519
(1S)-1-[4-(3-chloropropoxy)phenyl]ethane-1,2-diamine
CID 66517949
1-[4-(3-phenoxypropoxy)phenyl]ethanamine
CID 13012117
1,2-bis(4-octadecoxyphenyl)ethane-1,2-dithiol
CID 101102634
6-(4-propan-2-ylphenoxy)hexan-1-ol
CID 103801838
(1R)-1-[4-(3-fluoropropoxy)phenyl]ethanamine
CID 78960972
bis(4-octoxyphenyl)methanol
CID 139262063

Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine?
The IUPAC name of [4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine (CID 100964833) is [4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine.
What is the SMILES notation for [4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine?
The canonical SMILES for [4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine is NC(N)c1ccc(OCCCCCCOc2ccc(C(N)N)cc2)cc1.
What is the InChIKey of [4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine?
The InChIKey is DEXXYVJACPOWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12,19-20H,1-4,13-14,21-24H2.
What are the key properties of [4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine?
[4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine has a molecular weight of 358.49 g/mol, XLogP of 2.54, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-(diaminomethyl)phenoxy]hexoxy]phenyl]methanediamine is sourced from PubChem (CID 100964833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).