N'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine

C16H29N3O — CID 63694110

IUPACN'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)CCCOc1ccc(CN)cc1
InChIInChI=1S/C16H29N3O/c1-18(2)10-4-11-19(3)12-5-13-20-16-8-6-15(14-17)7-9-16/h6-9H,4-5,10-14,17H2,1-3H3
InChIKeyLZJYQZJCIAGHPJ-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.80
Rot. Bonds10

About N'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 63694110) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is N'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID63694110
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC NameN'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)CCCOc1ccc(CN)cc1
InChIInChI=1S/C16H29N3O/c1-18(2)10-4-11-19(3)12-5-13-20-16-8-6-15(14-17)7-9-16/h6-9H,4-5,10-14,17H2,1-3H3
InChIKeyLZJYQZJCIAGHPJ-UHFFFAOYSA-N
XLogP1.80
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(aminomethyl)phenoxy]ethoxy]-N,N-dimethylethanamine
CID 62460192
1-[[3-[4-(aminomethyl)phenoxy]propyl-methylamino]methyl]cyclopentan-1-ol
CID 114948550
4-[4-(aminomethyl)phenoxy]-N,N-diethylbutan-1-amine
CID 21465327
3-[4-(aminomethyl)-3-fluorophenoxy]-N,N-dimethylpropan-1-amine
CID 114524601
2-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]acetamide
CID 83332704
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methylcyclopropanamine
CID 43264634
2-[2-[4-(aminomethyl)phenoxy]ethyl-methylamino]acetamide
CID 43373897
N-[3-[4-(aminomethyl)phenoxy]propyl]-N,2-diethylbutan-1-amine
CID 43588416
[4-(4-butoxyphenyl)phenyl]methanamine
CID 43366436
(4-decoxyphenyl)methanamine
CID 55187501
4-[4-(dimethylamino)butoxy]aniline
CID 11458449
4-[3-[3-methoxypropyl(methyl)amino]propoxy]aniline
CID 55141452

Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine (CID 63694110) is N'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine is CN(C)CCCN(C)CCCOc1ccc(CN)cc1.
What is the InChIKey of N'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is LZJYQZJCIAGHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-18(2)10-4-11-19(3)12-5-13-20-16-8-6-15(14-17)7-9-16/h6-9H,4-5,10-14,17H2,1-3H3.
What are the key properties of N'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 279.43 g/mol, XLogP of 1.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-(aminomethyl)phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 63694110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).