N'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine

C17H30N2O — CID 54808517

IUPACN'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine
SMILESCCC(C)NCCNc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C17H30N2O/c1-5-15(4)18-11-12-19-16-6-8-17(9-7-16)20-13-10-14(2)3/h6-9,14-15,18-19H,5,10-13H2,1-4H3
InChIKeyDRXBYFINCLLMJF-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.91
Rot. Bonds10

About N'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine

N'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine (PubChem CID 54808517) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is N'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine
PubChem CID54808517
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC NameN'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine
SMILESCCC(C)NCCNc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C17H30N2O/c1-5-15(4)18-11-12-19-16-6-8-17(9-7-16)20-13-10-14(2)3/h6-9,14-15,18-19H,5,10-13H2,1-4H3
InChIKeyDRXBYFINCLLMJF-UHFFFAOYSA-N
XLogP3.91
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline
CID 54799350
N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54809601
N-(4-butoxyphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 54809763
N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline
CID 54807391
4-(3-methylbutoxy)-N-(2-piperidin-1-ylethyl)aniline
CID 54807041
N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808037
N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54805537
N,N'-bis[4-(2-methylpropoxy)phenyl]ethane-1,2-diamine
CID 54808031
N-[(2S)-butan-2-yl]-4-(4-propoxyphenoxy)butan-1-amine
CID 2183457
N-[2-(4-ethylphenoxy)ethyl]butan-2-amine
CID 54802109
N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine
CID 54808411
N'-butan-2-yl-N-(3,4-dimethylphenyl)ethane-1,2-diamine
CID 54806038

Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine?
The IUPAC name of N'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine (CID 54808517) is N'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine is CCC(C)NCCNc1ccc(OCCC(C)C)cc1.
What is the InChIKey of N'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine?
The InChIKey is DRXBYFINCLLMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-5-15(4)18-11-12-19-16-6-8-17(9-7-16)20-13-10-14(2)3/h6-9,14-15,18-19H,5,10-13H2,1-4H3.
What are the key properties of N'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine?
N'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine has a molecular weight of 278.44 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 54808517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).