N-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine

C17H30N2O — CID 54849186

IUPACN-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCC(C)Oc1cccc(CNCCN(CC)CC)c1
InChIInChI=1S/C17H30N2O/c1-5-15(4)20-17-10-8-9-16(13-17)14-18-11-12-19(6-2)7-3/h8-10,13,15,18H,5-7,11-12,14H2,1-4H3
InChIKeyHWYUTDXQKYVWTF-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.30
Rot. Bonds10

About N-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine

N-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 54849186) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is N-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID54849186
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC NameN-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCC(C)Oc1cccc(CNCCN(CC)CC)c1
InChIInChI=1S/C17H30N2O/c1-5-15(4)20-17-10-8-9-16(13-17)14-18-11-12-19(6-2)7-3/h8-10,13,15,18H,5-7,11-12,14H2,1-4H3
InChIKeyHWYUTDXQKYVWTF-UHFFFAOYSA-N
XLogP3.30
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-butan-2-yloxyphenyl)methyl]ethanamine
CID 43278347
N-[(3-butan-2-yloxyphenyl)methyl]-2-phenylethanamine
CID 54804849
N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine
CID 54847916
N',N'-diethyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]ethane-1,2-diamine
CID 54803492
1-[(3-butan-2-yloxyphenyl)methylamino]propan-2-ol
CID 54849301
N-[(3-butan-2-yloxyphenyl)methyl]butan-2-amine
CID 54849222
N'-methyl-N'-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 62634740
N',N'-diethyl-N-[[3-(methoxymethyl)phenyl]methyl]ethane-1,2-diamine
CID 54896843
N',N'-diethyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4720658
3-[3-(aminomethyl)phenoxy]-N,N-diethylbutan-1-amine
CID 82037287
N-ethyl-N-[2-[3-(ethylaminomethyl)phenoxy]ethyl]butan-2-amine
CID 62421824
N,N-diethyl-2-[3-(propylaminomethyl)phenoxy]propanamide
CID 43278392

Frequently Asked Questions

What is the IUPAC name of N-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine (CID 54849186) is N-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine is CCC(C)Oc1cccc(CNCCN(CC)CC)c1.
What is the InChIKey of N-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is HWYUTDXQKYVWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-5-15(4)20-17-10-8-9-16(13-17)14-18-11-12-19(6-2)7-3/h8-10,13,15,18H,5-7,11-12,14H2,1-4H3.
What are the key properties of N-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine?
N-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 278.44 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butan-2-yloxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 54849186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).