3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine

C14H24N2O — CID 83945808

IUPAC3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine
SMILESCC(C)Oc1ccc(NCC(N)C(C)C)cc1
InChIInChI=1S/C14H24N2O/c1-10(2)14(15)9-16-12-5-7-13(8-6-12)17-11(3)4/h5-8,10-11,14,16H,9,15H2,1-4H3
InChIKeyXLDYDSQLVMXUAR-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.87
Rot. Bonds6

About 3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine

3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine (PubChem CID 83945808) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine.

Molecular Properties

Compound Name3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine
PubChem CID83945808
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine
SMILESCC(C)Oc1ccc(NCC(N)C(C)C)cc1
InChIInChI=1S/C14H24N2O/c1-10(2)14(15)9-16-12-5-7-13(8-6-12)17-11(3)4/h5-8,10-11,14,16H,9,15H2,1-4H3
InChIKeyXLDYDSQLVMXUAR-UHFFFAOYSA-N
XLogP2.87
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961932
1-(4-propan-2-yloxyanilino)propan-2-ol
CID 60884115
1-N-(4-fluorophenyl)-3-methylbutane-1,2-diamine
CID 83955072
1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine
CID 83951307
(2R)-3-methyl-1-N-phenylbutane-1,2-diamine
CID 89354678
1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961469
1-N-[4-[(dimethylamino)methyl]phenyl]-3-methylbutane-1,2-diamine
CID 83962526
1-(4-chlorophenyl)-2-(4-propan-2-yloxyanilino)ethanol
CID 60902136
N-methyl-4-propan-2-yloxyaniline
CID 18002910
methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate
CID 103236649
2-amino-3,3-dimethyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 76892558
1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine
CID 83963008

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine?
The IUPAC name of 3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine (CID 83945808) is 3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine.
What is the SMILES notation for 3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine?
The canonical SMILES for 3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine is CC(C)Oc1ccc(NCC(N)C(C)C)cc1.
What is the InChIKey of 3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine?
The InChIKey is XLDYDSQLVMXUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-10(2)14(15)9-16-12-5-7-13(8-6-12)17-11(3)4/h5-8,10-11,14,16H,9,15H2,1-4H3.
What are the key properties of 3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine?
3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine has a molecular weight of 236.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine is sourced from PubChem (CID 83945808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).