N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-propan-2-ylpentan-1-amine

C17H30N2O — CID 65338517

IUPACN-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-propan-2-ylpentan-1-amine
SMILESCCCCCN(Cc1ccc(OC)c(CN)c1)C(C)C
InChIInChI=1S/C17H30N2O/c1-5-6-7-10-19(14(2)3)13-15-8-9-17(20-4)16(11-15)12-18/h8-9,11,14H,5-7,10,12-13,18H2,1-4H3
InChIKeyIRBSTZVCRAUSJP-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.55
Rot. Bonds9

About N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-propan-2-ylpentan-1-amine

N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-propan-2-ylpentan-1-amine (PubChem CID 65338517) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-propan-2-ylpentan-1-amine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-propan-2-ylpentan-1-amine
PubChem CID65338517
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC NameN-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-propan-2-ylpentan-1-amine
SMILESCCCCCN(Cc1ccc(OC)c(CN)c1)C(C)C
InChIInChI=1S/C17H30N2O/c1-5-6-7-10-19(14(2)3)13-15-8-9-17(20-4)16(11-15)12-18/h8-9,11,14H,5-7,10,12-13,18H2,1-4H3
InChIKeyIRBSTZVCRAUSJP-UHFFFAOYSA-N
XLogP3.55
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.55
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-(aminomethyl)-4-methoxyphenyl]methyl]-N-methylpentan-1-amine
CID 65340742
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 55001858
N-[[4-(aminomethyl)-2-methylphenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 114478711
N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-ethyl-2-methylpropan-1-amine
CID 65340694
N-[[2-(aminomethyl)phenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 55001809
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-N-propan-2-ylpropan-1-amine
CID 62017221
N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-methyl-2-propan-2-yloxyethanamine
CID 81058780
[2-methoxy-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]methanamine
CID 65341080
[5-[[benzyl(methyl)amino]methyl]-2-methoxyphenyl]methanamine
CID 65340886
N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-(2-methoxyethyl)-2-methylpropan-1-amine
CID 65338850
2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 54995973
N'-[(3-ethyl-4-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 95445406

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-propan-2-ylpentan-1-amine?
The IUPAC name of N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-propan-2-ylpentan-1-amine (CID 65338517) is N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-propan-2-ylpentan-1-amine.
What is the SMILES notation for N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-propan-2-ylpentan-1-amine?
The canonical SMILES for N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-propan-2-ylpentan-1-amine is CCCCCN(Cc1ccc(OC)c(CN)c1)C(C)C.
What is the InChIKey of N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-propan-2-ylpentan-1-amine?
The InChIKey is IRBSTZVCRAUSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-5-6-7-10-19(14(2)3)13-15-8-9-17(20-4)16(11-15)12-18/h8-9,11,14H,5-7,10,12-13,18H2,1-4H3.
What are the key properties of N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-propan-2-ylpentan-1-amine?
N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-propan-2-ylpentan-1-amine has a molecular weight of 278.44 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-propan-2-ylpentan-1-amine is sourced from PubChem (CID 65338517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).