N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine

C16H27FN2 — CID 55001858

IUPACN-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine
SMILESCCCCCN(Cc1cc(CN)ccc1F)C(C)C
InChIInChI=1S/C16H27FN2/c1-4-5-6-9-19(13(2)3)12-15-10-14(11-18)7-8-16(15)17/h7-8,10,13H,4-6,9,11-12,18H2,1-3H3
InChIKeyHXLMHLRBHJIZSQ-UHFFFAOYSA-N
MW266.40 g/mol
LogP3.68
Rot. Bonds8

About N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine

N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine (PubChem CID 55001858) has the molecular formula C16H27FN2 and a molecular weight of 266.40 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine
PubChem CID55001858
Molecular FormulaC16H27FN2
Molecular Weight266.40 g/mol
Exact Mass266.22
IUPAC NameN-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine
SMILESCCCCCN(Cc1cc(CN)ccc1F)C(C)C
InChIInChI=1S/C16H27FN2/c1-4-5-6-9-19(13(2)3)12-15-10-14(11-18)7-8-16(15)17/h7-8,10,13H,4-6,9,11-12,18H2,1-3H3
InChIKeyHXLMHLRBHJIZSQ-UHFFFAOYSA-N
XLogP3.68
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine?
The IUPAC name of N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine (CID 55001858) is N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine.
What is the SMILES notation for N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine?
The canonical SMILES for N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine is CCCCCN(Cc1cc(CN)ccc1F)C(C)C.
What is the InChIKey of N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine?
The InChIKey is HXLMHLRBHJIZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2/c1-4-5-6-9-19(13(2)3)12-15-10-14(11-18)7-8-16(15)17/h7-8,10,13H,4-6,9,11-12,18H2,1-3H3.
What are the key properties of N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine?
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine has a molecular weight of 266.40 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine is sourced from PubChem (CID 55001858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).