(2R)-2-N-[(1E)-2-amino-3-methylbuta-1,3-dienyl]-5-ethyl-3-fluoroheptane-2,4-diamine

C14H28FN3 — CID 163915815

IUPAC(2R)-2-N-[(1E)-2-amino-3-methylbuta-1,3-dienyl]-5-ethyl-3-fluoroheptane-2,4-diamine
SMILESC=C(C)/C(N)=C\N[C@H](C)C(F)C(N)C(CC)CC
InChIInChI=1S/C14H28FN3/c1-6-11(7-2)14(17)13(15)10(5)18-8-12(16)9(3)4/h8,10-11,13-14,18H,3,6-7,16-17H2,1-2,4-5H3/b12-8+/t10-,13?,14?/m1/s1
InChIKeyQWDPLZFSAYLRRY-LASJHMSBSA-N
MW257.40 g/mol
LogP2.44
Rot. Bonds8

About (2R)-2-N-[(1E)-2-amino-3-methylbuta-1,3-dienyl]-5-ethyl-3-fluoroheptane-2,4-diamine

(2R)-2-N-[(1E)-2-amino-3-methylbuta-1,3-dienyl]-5-ethyl-3-fluoroheptane-2,4-diamine (PubChem CID 163915815) has the molecular formula C14H28FN3 and a molecular weight of 257.40 g/mol. Its IUPAC name is (2R)-2-N-[(1E)-2-amino-3-methylbuta-1,3-dienyl]-5-ethyl-3-fluoroheptane-2,4-diamine.

Molecular Properties

Compound Name(2R)-2-N-[(1E)-2-amino-3-methylbuta-1,3-dienyl]-5-ethyl-3-fluoroheptane-2,4-diamine
PubChem CID163915815
Molecular FormulaC14H28FN3
Molecular Weight257.40 g/mol
Exact Mass257.23
IUPAC Name(2R)-2-N-[(1E)-2-amino-3-methylbuta-1,3-dienyl]-5-ethyl-3-fluoroheptane-2,4-diamine
SMILESC=C(C)/C(N)=C\N[C@H](C)C(F)C(N)C(CC)CC
InChIInChI=1S/C14H28FN3/c1-6-11(7-2)14(17)13(15)10(5)18-8-12(16)9(3)4/h8,10-11,13-14,18H,3,6-7,16-17H2,1-2,4-5H3/b12-8+/t10-,13?,14?/m1/s1
InChIKeyQWDPLZFSAYLRRY-LASJHMSBSA-N
XLogP2.44
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-[(1E)-2-amino-3-methylbuta-1,3-dienyl]-5-ethyl-3-fluoroheptane-2,4-diamine?
The IUPAC name of (2R)-2-N-[(1E)-2-amino-3-methylbuta-1,3-dienyl]-5-ethyl-3-fluoroheptane-2,4-diamine (CID 163915815) is (2R)-2-N-[(1E)-2-amino-3-methylbuta-1,3-dienyl]-5-ethyl-3-fluoroheptane-2,4-diamine.
What is the SMILES notation for (2R)-2-N-[(1E)-2-amino-3-methylbuta-1,3-dienyl]-5-ethyl-3-fluoroheptane-2,4-diamine?
The canonical SMILES for (2R)-2-N-[(1E)-2-amino-3-methylbuta-1,3-dienyl]-5-ethyl-3-fluoroheptane-2,4-diamine is C=C(C)/C(N)=C\N[C@H](C)C(F)C(N)C(CC)CC.
What is the InChIKey of (2R)-2-N-[(1E)-2-amino-3-methylbuta-1,3-dienyl]-5-ethyl-3-fluoroheptane-2,4-diamine?
The InChIKey is QWDPLZFSAYLRRY-LASJHMSBSA-N. The full InChI is InChI=1S/C14H28FN3/c1-6-11(7-2)14(17)13(15)10(5)18-8-12(16)9(3)4/h8,10-11,13-14,18H,3,6-7,16-17H2,1-2,4-5H3/b12-8+/t10-,13?,14?/m1/s1.
What are the key properties of (2R)-2-N-[(1E)-2-amino-3-methylbuta-1,3-dienyl]-5-ethyl-3-fluoroheptane-2,4-diamine?
(2R)-2-N-[(1E)-2-amino-3-methylbuta-1,3-dienyl]-5-ethyl-3-fluoroheptane-2,4-diamine has a molecular weight of 257.40 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-[(1E)-2-amino-3-methylbuta-1,3-dienyl]-5-ethyl-3-fluoroheptane-2,4-diamine is sourced from PubChem (CID 163915815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).