N-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine

C17H30N2O2 — CID 62843608

IUPACN-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCCCCOc1ccc(CNCCN(C)CCOC)cc1
InChIInChI=1S/C17H30N2O2/c1-4-5-13-21-17-8-6-16(7-9-17)15-18-10-11-19(2)12-14-20-3/h6-9,18H,4-5,10-15H2,1-3H3
InChIKeyQEKKTZPCYQVDEL-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.53
Rot. Bonds12

About N-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine

N-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (PubChem CID 62843608) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
PubChem CID62843608
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC NameN-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCCCCOc1ccc(CNCCN(C)CCOC)cc1
InChIInChI=1S/C17H30N2O2/c1-4-5-13-21-17-8-6-16(7-9-17)15-18-10-11-19(2)12-14-20-3/h6-9,18H,4-5,10-15H2,1-3H3
InChIKeyQEKKTZPCYQVDEL-UHFFFAOYSA-N
XLogP2.53
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.53
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

N-[(4-ethylphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62844461
N-[2-[4-(ethylaminomethyl)phenoxy]ethyl]-3-methoxy-N-methylpropan-1-amine
CID 63007403
N-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 65479419
N-[[4-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54797438
N'-(2-methoxyethyl)-N'-methyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine
CID 62843413
2-methoxy-N-[[4-(3-methoxypropoxy)phenyl]methyl]ethanamine
CID 55146437
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
N,2-dimethyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]butan-1-amine
CID 62420375
N-heptyl-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62844812
N'-(2-methoxyethyl)-N'-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 62844290
N-[2-[4-(ethylaminomethyl)phenoxy]ethyl]-N-(2-methoxyethyl)propan-2-amine
CID 82942694

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (CID 62843608) is N-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is CCCCOc1ccc(CNCCN(C)CCOC)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The InChIKey is QEKKTZPCYQVDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-4-5-13-21-17-8-6-16(7-9-17)15-18-10-11-19(2)12-14-20-3/h6-9,18H,4-5,10-15H2,1-3H3.
What are the key properties of N-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
N-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine has a molecular weight of 294.44 g/mol, XLogP of 2.53, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62843608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).