N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine

C18H31NO — CID 63490911

IUPACN-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine
SMILESCCCCCCCOCc1ccccc1CNC(C)C
InChIInChI=1S/C18H31NO/c1-4-5-6-7-10-13-20-15-18-12-9-8-11-17(18)14-19-16(2)3/h8-9,11-12,16,19H,4-7,10,13-15H2,1-3H3
InChIKeyMDDHUIXIPFDMLZ-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.67
Rot. Bonds11

About N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine

N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine (PubChem CID 63490911) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine
PubChem CID63490911
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC NameN-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine
SMILESCCCCCCCOCc1ccccc1CNC(C)C
InChIInChI=1S/C18H31NO/c1-4-5-6-7-10-13-20-15-18-12-9-8-11-17(18)14-19-16(2)3/h8-9,11-12,16,19H,4-7,10,13-15H2,1-3H3
InChIKeyMDDHUIXIPFDMLZ-UHFFFAOYSA-N
XLogP4.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2-ethoxyethoxymethyl)phenyl]methyl]propan-2-amine
CID 62444314
N-[[2-(pentoxymethyl)phenyl]methyl]propan-1-amine
CID 62449906
N-[[2-[2-(diethylamino)ethoxymethyl]phenyl]methyl]propan-2-amine
CID 62459872
N-[[2-(pentoxymethyl)phenyl]methyl]cyclopropanamine
CID 62450085
N-[[2-(2-methylpropoxymethyl)phenyl]methyl]propan-2-amine
CID 62445508
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine
CID 102772539
N-[[5-(octoxymethyl)thiophen-2-yl]methyl]propan-2-amine
CID 107558214
N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine
CID 115954021
1-[2-(2-butoxyethoxymethyl)phenyl]-N-methylmethanamine
CID 62455461
N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine
CID 115954986
2-[2-(pentoxymethyl)phenyl]acetohydrazide
CID 115465239
1-(hexoxymethyl)naphthalene
CID 18427527

Frequently Asked Questions

What is the IUPAC name of N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine (CID 63490911) is N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine is CCCCCCCOCc1ccccc1CNC(C)C.
What is the InChIKey of N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine?
The InChIKey is MDDHUIXIPFDMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-4-5-6-7-10-13-20-15-18-12-9-8-11-17(18)14-19-16(2)3/h8-9,11-12,16,19H,4-7,10,13-15H2,1-3H3.
What are the key properties of N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine?
N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine has a molecular weight of 277.45 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 63490911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).